2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile

C12H15ClN2S — CID 115637379

IUPAC2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
SMILESCSCCCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2S/c1-16-7-3-2-6-15-11-5-4-10(9-14)12(13)8-11/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyPERQZHVKTUNRHR-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.77
Rot. Bonds6

About 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile

2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile (PubChem CID 115637379) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
PubChem CID115637379
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
SMILESCSCCCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2S/c1-16-7-3-2-6-15-11-5-4-10(9-14)12(13)8-11/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyPERQZHVKTUNRHR-UHFFFAOYSA-N
XLogP3.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(4-methylsulfanylbutylamino)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

2-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 62945557
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile (CID 115637379) is 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile is CSCCCCNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile?
The InChIKey is PERQZHVKTUNRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-16-7-3-2-6-15-11-5-4-10(9-14)12(13)8-11/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile?
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile has a molecular weight of 254.79 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile is sourced from PubChem (CID 115637379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).