2-(4-amino-3-methylphenyl)sulfanylbutanenitrile

C11H14N2S — CID 79147970

IUPAC2-(4-amino-3-methylphenyl)sulfanylbutanenitrile
SMILESCCC(C#N)Sc1ccc(N)c(C)c1
InChIInChI=1S/C11H14N2S/c1-3-9(7-12)14-10-4-5-11(13)8(2)6-10/h4-6,9H,3,13H2,1-2H3
InChIKeyPXHZIKRLZZXQBV-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.97
Rot. Bonds3

About 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile

2-(4-amino-3-methylphenyl)sulfanylbutanenitrile (PubChem CID 79147970) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(4-amino-3-methylphenyl)sulfanylbutanenitrile
PubChem CID79147970
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-(4-amino-3-methylphenyl)sulfanylbutanenitrile
SMILESCCC(C#N)Sc1ccc(N)c(C)c1
InChIInChI=1S/C11H14N2S/c1-3-9(7-12)14-10-4-5-11(13)8(2)6-10/h4-6,9H,3,13H2,1-2H3
InChIKeyPXHZIKRLZZXQBV-UHFFFAOYSA-N
XLogP2.97
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-2-(3-methylphenylthio)benzenecarbonitrile
CID 486311
6-Amino-2-(3,5-dimethylphenylthio)benzenecarbonitrile
CID 486325
[(4-Amino-3-ethyl-5-methylphenyl)sulfanyl]formonitrile
CID 2330514
Benzonitrile, 2-amino-6-(phenylthio)-
CID 486276
[(4-Amino-3-ethylphenyl)sulfanyl]formonitrile
CID 2410351
4-(M-Tolylthio)aniline
CID 459375
4-Amino-3,5-dimethylphenyl thiocyanate
CID 2302323
2-Methyl-4-(phenylthio)benzenamine
CID 10536649
2-[(Methylsulfanyl)methyl]aniline
CID 12357487
6-Amino-2-(2-cyanophenylthio)benzenecarbonitrile
CID 486319
6-Amino-2-(3-cyanophenylthio)benzenecarbonitrile
CID 486320
6-Amino-2-(3-aminophenylthio)benzenecarbonitrile
CID 486323

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile?
The IUPAC name of 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile (CID 79147970) is 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile?
The canonical SMILES for 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile is CCC(C#N)Sc1ccc(N)c(C)c1.
What is the InChIKey of 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile?
The InChIKey is PXHZIKRLZZXQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-3-9(7-12)14-10-4-5-11(13)8(2)6-10/h4-6,9H,3,13H2,1-2H3.
What are the key properties of 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile?
2-(4-amino-3-methylphenyl)sulfanylbutanenitrile has a molecular weight of 206.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylphenyl)sulfanylbutanenitrile is sourced from PubChem (CID 79147970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).