2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile

C12H15ClN2S — CID 115899401

IUPAC2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
SMILESCCC(CSC)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2S/c1-3-10(8-16-2)15-11-5-4-9(7-14)12(13)6-11/h4-6,10,15H,3,8H2,1-2H3
InChIKeyAXQGJYFEFKZWFC-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.77
Rot. Bonds5

About 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile

2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile (PubChem CID 115899401) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
PubChem CID115899401
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
SMILESCCC(CSC)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2S/c1-3-10(8-16-2)15-11-5-4-9(7-14)12(13)6-11/h4-6,10,15H,3,8H2,1-2H3
InChIKeyAXQGJYFEFKZWFC-UHFFFAOYSA-N
XLogP3.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-(1-methylsulfanylbutan-2-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

4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899436
2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
CID 115744740
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
2-chloro-N-(1-methylsulfanylbutan-2-yl)pyridin-4-amine
CID 103912505
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid
CID 59516277
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788180
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile (CID 115899401) is 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile is CCC(CSC)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
The InChIKey is AXQGJYFEFKZWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-3-10(8-16-2)15-11-5-4-9(7-14)12(13)6-11/h4-6,10,15H,3,8H2,1-2H3.
What are the key properties of 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile has a molecular weight of 254.79 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 115899401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).