3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile

C13H16N2S — CID 61419266

IUPAC3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCCSCC1
InChIInChI=1S/C13H16N2S/c1-11-9-12(10-14)3-4-13(11)15-5-2-7-16-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyQLGXEVXFONYPMA-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.81
Rot. Bonds1

About 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile

3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile (PubChem CID 61419266) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
PubChem CID61419266
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCCSCC1
InChIInChI=1S/C13H16N2S/c1-11-9-12(10-14)3-4-13(11)15-5-2-7-16-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyQLGXEVXFONYPMA-UHFFFAOYSA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile 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 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile (CID 61419266) is 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile is Cc1cc(C#N)ccc1N1CCCSCC1.
What is the InChIKey of 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is QLGXEVXFONYPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-11-9-12(10-14)3-4-13(11)15-5-2-7-16-8-6-15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 232.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 61419266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).