2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile

C15H14N2S — CID 102625051

IUPAC2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile
SMILESCc1ccccc1Sc1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H14N2S/c1-11-4-2-3-5-15(11)18-13-6-7-14(17)12(10-13)8-9-16/h2-7,10H,8,17H2,1H3
InChIKeyMIICVAFFDLQCSS-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.79
Rot. Bonds3

About 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile

2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile (PubChem CID 102625051) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile
PubChem CID102625051
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile
SMILESCc1ccccc1Sc1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H14N2S/c1-11-4-2-3-5-15(11)18-13-6-7-14(17)12(10-13)8-9-16/h2-7,10H,8,17H2,1H3
InChIKeyMIICVAFFDLQCSS-UHFFFAOYSA-N
XLogP3.79
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile 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-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile
CID 102625066
2-(2-amino-5-thiophen-2-ylsulfanylphenyl)acetonitrile
CID 102625035
2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile
CID 102625100
2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile
CID 102625033
2-ethoxy-4-(2-methylphenyl)sulfanylaniline
CID 63677616
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823
2-(2-amino-5-butylsulfanylphenyl)acetonitrile
CID 102625047
2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile
CID 102625080
1-[2-amino-4-(2-methylphenyl)sulfanylphenyl]ethanone
CID 104529441
[3-(2-methylphenyl)sulfanylphenyl]methanamine
CID 102818699
2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
CID 102623713
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile (CID 102625051) is 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile is Cc1ccccc1Sc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile?
The InChIKey is MIICVAFFDLQCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-4-2-3-5-15(11)18-13-6-7-14(17)12(10-13)8-9-16/h2-7,10H,8,17H2,1H3.
What are the key properties of 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile?
2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile is sourced from PubChem (CID 102625051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).