11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine

C16H12N4S — CID 13297345

IUPAC11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESCc1cc(-c2ccccc2)c2c(n1)sc1c(N)ncnc12
InChIInChI=1S/C16H12N4S/c1-9-7-11(10-5-3-2-4-6-10)12-13-14(21-16(12)20-9)15(17)19-8-18-13/h2-8H,1H3,(H2,17,18,19)
InChIKeyWNUSVIDBCAMBHL-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.80
Rot. Bonds1

About 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine

11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine (PubChem CID 13297345) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine.

Molecular Properties

Compound Name11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
PubChem CID13297345
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESCc1cc(-c2ccccc2)c2c(n1)sc1c(N)ncnc12
InChIInChI=1S/C16H12N4S/c1-9-7-11(10-5-3-2-4-6-10)12-13-14(21-16(12)20-9)15(17)19-8-18-13/h2-8H,1H3,(H2,17,18,19)
InChIKeyWNUSVIDBCAMBHL-UHFFFAOYSA-N
XLogP3.80
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-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 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The IUPAC name of 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine (CID 13297345) is 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine.
What is the SMILES notation for 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The canonical SMILES for 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine is Cc1cc(-c2ccccc2)c2c(n1)sc1c(N)ncnc12.
What is the InChIKey of 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The InChIKey is WNUSVIDBCAMBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-9-7-11(10-5-3-2-4-6-10)12-13-14(21-16(12)20-9)15(17)19-8-18-13/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine has a molecular weight of 292.37 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine is sourced from PubChem (CID 13297345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).