10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C17H17N3S2 — CID 703068

IUPAC10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESNc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C17H17N3S2/c18-15-14-12-7-4-8-13(12)22-16(14)20-17(19-15)21-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,18,19,20)
InChIKeyFKDYGVAQWVNMSS-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.10
Rot. Bonds4

About 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 703068) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID703068
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESNc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C17H17N3S2/c18-15-14-12-7-4-8-13(12)22-16(14)20-17(19-15)21-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,18,19,20)
InChIKeyFKDYGVAQWVNMSS-UHFFFAOYSA-N
XLogP4.10
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 703068) is 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is FKDYGVAQWVNMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c18-15-14-12-7-4-8-13(12)22-16(14)20-17(19-15)21-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,18,19,20).
What are the key properties of 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 327.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-phenylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 703068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).