![4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile structure](/static/products/178/178307-15-8.png)
4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile
TL;DR: 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile (CAS 178307-15-8) is a chemical compound with molecular formula C12H12N4S and molecular weight 244.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-sulfanylidene-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),4,8-triene-8-carbonitrile
Also Known As: 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile, 4-thioxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile, 3-sulfanylidene-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),4,8-triene-8-carbonitrile, 4-thioxo-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrol[3,5-a]azepine-11-carbonitrile, 4-Thioxo-4,5,6,7,8,9-hexahydro-3H-1,3,4b-triaza-benzo[a]azulene-10-carbonitrile
| Molecular Formula | C12H12N4S |
|---|---|
| Molecular Weight | 244.08 g/mol |
| LogP | 2.69197 |
| Topological Polar Surface Area | 57.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 244.07826 |
| Heavy Atoms | 17 |
| Complexity | 674.09607 |
Chemical Identifiers
| CAS Number | 178307-15-8 |
|---|---|
| SMILES | C1CCC2=C(C3=C(N2CC1)C(=S)N=CN3)C#N |
Product Overview
4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile (CAS 178307-15-8), with molecular formula C12H12N4S and molecular weight 244.08 g/mol. IUPAC: 3-sulfanylidene-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),4,8-triene-8-carbonitrile.
Chemical Property Profile of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile
Property Insights of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile
The XLogP value of 2.69197 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile. With a topological polar surface area (TPSA) of 57.4 Ų, 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile?
The CAS number of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile is 178307-15-8.
What is the molecular formula of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile?
The molecular formula of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile is C12H12N4S.
What is the molecular weight of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile?
The molecular weight of 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile is 244.08 g/mol.
Where can I buy 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile?
You can request a quote for 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.