6-Amino-2-(3-methylphenylthio)benzenecarbonitrile

C14H12N2S — CID 486311

IUPAC2-amino-6-(3-methylphenyl)sulfanylbenzonitrile
SMILESCC1=CC(=CC=C1)SC2=CC=CC(=C2C#N)N
InChIInChI=1S/C14H12N2S/c1-10-4-2-5-11(8-10)17-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKeyVGPLRZAJQWYFDD-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.90
Rot. Bonds2

About 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile

6-Amino-2-(3-methylphenylthio)benzenecarbonitrile (PubChem CID 486311) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-amino-6-(3-methylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name6-Amino-2-(3-methylphenylthio)benzenecarbonitrile
PubChem CID486311
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name2-amino-6-(3-methylphenyl)sulfanylbenzonitrile
SMILESCC1=CC(=CC=C1)SC2=CC=CC(=C2C#N)N
InChIInChI=1S/C14H12N2S/c1-10-4-2-5-11(8-10)17-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKeyVGPLRZAJQWYFDD-UHFFFAOYSA-N
XLogP3.90
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity296

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile?
The IUPAC name of 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile (CID 486311) is 2-amino-6-(3-methylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile?
The canonical SMILES for 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile is CC1=CC(=CC=C1)SC2=CC=CC(=C2C#N)N.
What is the InChIKey of 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile?
The InChIKey is VGPLRZAJQWYFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-10-4-2-5-11(8-10)17-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3.
What are the key properties of 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile?
6-Amino-2-(3-methylphenylthio)benzenecarbonitrile has a molecular weight of 240.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Amino-2-(3-methylphenylthio)benzenecarbonitrile is sourced from PubChem (CID 486311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).