3-(4-amino-3-methylphenyl)sulfanylpropanenitrile

C10H12N2S — CID 79148462

IUPAC3-(4-amino-3-methylphenyl)sulfanylpropanenitrile
SMILESCc1cc(SCCC#N)ccc1N
InChIInChI=1S/C10H12N2S/c1-8-7-9(3-4-10(8)12)13-6-2-5-11/h3-4,7H,2,6,12H2,1H3
InChIKeyZPTLBSQSDBCSMU-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.58
Rot. Bonds3

About 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile

3-(4-amino-3-methylphenyl)sulfanylpropanenitrile (PubChem CID 79148462) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4-amino-3-methylphenyl)sulfanylpropanenitrile
PubChem CID79148462
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name3-(4-amino-3-methylphenyl)sulfanylpropanenitrile
SMILESCc1cc(SCCC#N)ccc1N
InChIInChI=1S/C10H12N2S/c1-8-7-9(3-4-10(8)12)13-6-2-5-11/h3-4,7H,2,6,12H2,1H3
InChIKeyZPTLBSQSDBCSMU-UHFFFAOYSA-N
XLogP2.58
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile 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-methyl-4-pent-3-ynylsulfanylaniline
CID 104808101
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 79147882
4-but-2-ynylsulfanyl-2-methylaniline
CID 79148728
3-(4-bromophenyl)sulfanylpropanenitrile
CID 14090121
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 79148741
1-[2-(4-amino-3-methylphenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 79149005
3-(4-amino-3-methylphenyl)sulfanyl-N-ethylpropanamide
CID 79148198
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
2-(4-amino-3-methylphenyl)sulfanylbutanenitrile
CID 79147970

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile (CID 79148462) is 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile is Cc1cc(SCCC#N)ccc1N.
What is the InChIKey of 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile?
The InChIKey is ZPTLBSQSDBCSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-8-7-9(3-4-10(8)12)13-6-2-5-11/h3-4,7H,2,6,12H2,1H3.
What are the key properties of 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile?
3-(4-amino-3-methylphenyl)sulfanylpropanenitrile has a molecular weight of 192.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylphenyl)sulfanylpropanenitrile is sourced from PubChem (CID 79148462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).