2-methyl-6-(thian-4-ylamino)benzonitrile

C13H16N2S — CID 107803426

IUPAC2-methyl-6-(thian-4-ylamino)benzonitrile
SMILESCc1cccc(NC2CCSCC2)c1C#N
InChIInChI=1S/C13H16N2S/c1-10-3-2-4-13(12(10)9-14)15-11-5-7-16-8-6-11/h2-4,11,15H,5-8H2,1H3
InChIKeyRGVDLRAHNKIPAK-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.17
Rot. Bonds2

About 2-methyl-6-(thian-4-ylamino)benzonitrile

2-methyl-6-(thian-4-ylamino)benzonitrile (PubChem CID 107803426) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-methyl-6-(thian-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-6-(thian-4-ylamino)benzonitrile
PubChem CID107803426
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-methyl-6-(thian-4-ylamino)benzonitrile
SMILESCc1cccc(NC2CCSCC2)c1C#N
InChIInChI=1S/C13H16N2S/c1-10-3-2-4-13(12(10)9-14)15-11-5-7-16-8-6-11/h2-4,11,15H,5-8H2,1H3
InChIKeyRGVDLRAHNKIPAK-UHFFFAOYSA-N
XLogP3.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-6-(thian-4-ylamino)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,3-dimethylphenyl)thian-4-amine
CID 43511316
2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile
CID 107803622
2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
CID 114002933
2-methyl-6-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
CID 107803329
2-methyl-6-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107803202
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
CID 107804318
2-[[3-(2-chlorophenyl)cyclobutyl]amino]-6-methylbenzonitrile
CID 107803326
2-methyl-6-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 107803664
N-(2-cyano-3-methylphenyl)-2-(cyclopropylamino)acetamide
CID 107805022
N-(4-iodo-2-methylphenyl)thian-4-amine
CID 43717183
2-methyl-N-(thian-4-yl)quinolin-8-amine
CID 62953597
2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile
CID 107803389

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(thian-4-ylamino)benzonitrile?
The IUPAC name of 2-methyl-6-(thian-4-ylamino)benzonitrile (CID 107803426) is 2-methyl-6-(thian-4-ylamino)benzonitrile.
What is the SMILES notation for 2-methyl-6-(thian-4-ylamino)benzonitrile?
The canonical SMILES for 2-methyl-6-(thian-4-ylamino)benzonitrile is Cc1cccc(NC2CCSCC2)c1C#N.
What is the InChIKey of 2-methyl-6-(thian-4-ylamino)benzonitrile?
The InChIKey is RGVDLRAHNKIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10-3-2-4-13(12(10)9-14)15-11-5-7-16-8-6-11/h2-4,11,15H,5-8H2,1H3.
What are the key properties of 2-methyl-6-(thian-4-ylamino)benzonitrile?
2-methyl-6-(thian-4-ylamino)benzonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(thian-4-ylamino)benzonitrile is sourced from PubChem (CID 107803426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).