2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile

C15H13ClN2S — CID 43347931

IUPAC2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
SMILESCSc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2S/c1-19-14-6-2-11(3-7-14)10-18-13-5-4-12(9-17)15(16)8-13/h2-8,18H,10H2,1H3
InChIKeyUIPPPOHSTFEVGV-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.55
Rot. Bonds4

About 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile

2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile (PubChem CID 43347931) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
PubChem CID43347931
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
SMILESCSc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2S/c1-19-14-6-2-11(3-7-14)10-18-13-5-4-12(9-17)15(16)8-13/h2-8,18H,10H2,1H3
InChIKeyUIPPPOHSTFEVGV-UHFFFAOYSA-N
XLogP4.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 55770128
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
CID 113341163
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzamide
CID 43736377
2-chloro-4-(4-methylsulfanylphenyl)benzonitrile
CID 70699707

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile (CID 43347931) is 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile is CSc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The InChIKey is UIPPPOHSTFEVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-19-14-6-2-11(3-7-14)10-18-13-5-4-12(9-17)15(16)8-13/h2-8,18H,10H2,1H3.
What are the key properties of 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43347931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).