4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile

C15H14N2S — CID 113444413

IUPAC4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1ccccc1CSc1cc(C#N)ccc1N
InChIInChI=1S/C15H14N2S/c1-11-4-2-3-5-13(11)10-18-15-8-12(9-16)6-7-14(15)17/h2-8H,10,17H2,1H3
InChIKeyMXLSXVJGSPXIMM-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.74
Rot. Bonds3

About 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile

4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile (PubChem CID 113444413) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
PubChem CID113444413
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1ccccc1CSc1cc(C#N)ccc1N
InChIInChI=1S/C15H14N2S/c1-11-4-2-3-5-13(11)10-18-15-8-12(9-16)6-7-14(15)17/h2-8H,10,17H2,1H3
InChIKeyMXLSXVJGSPXIMM-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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

4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
2-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 104717557
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
4-amino-3-methylbenzonitrile
CID 7010316

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile (CID 113444413) is 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile is Cc1ccccc1CSc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile?
The InChIKey is MXLSXVJGSPXIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-4-2-3-5-13(11)10-18-15-8-12(9-16)6-7-14(15)17/h2-8H,10,17H2,1H3.
What are the key properties of 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile?
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 113444413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).