4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile

C16H16N2S — CID 114483915

IUPAC4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1ccc(N)c(SCc2ccc(C#N)cc2C)c1
InChIInChI=1S/C16H16N2S/c1-11-3-6-15(18)16(7-11)19-10-14-5-4-13(9-17)8-12(14)2/h3-8H,10,18H2,1-2H3
InChIKeyRQHFLOVEDXATCN-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.05
Rot. Bonds3

About 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile

4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile (PubChem CID 114483915) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
PubChem CID114483915
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1ccc(N)c(SCc2ccc(C#N)cc2C)c1
InChIInChI=1S/C16H16N2S/c1-11-3-6-15(18)16(7-11)19-10-14-5-4-13(9-17)8-12(14)2/h3-8H,10,18H2,1-2H3
InChIKeyRQHFLOVEDXATCN-UHFFFAOYSA-N
XLogP4.05
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile 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

4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
4-amino-3-methylbenzonitrile
CID 7010316
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 114483987

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile (CID 114483915) is 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile is Cc1ccc(N)c(SCc2ccc(C#N)cc2C)c1.
What is the InChIKey of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
The InChIKey is RQHFLOVEDXATCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-11-3-6-15(18)16(7-11)19-10-14-5-4-13(9-17)8-12(14)2/h3-8H,10,18H2,1-2H3.
What are the key properties of 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile has a molecular weight of 268.38 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114483915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).