3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile

C15H14N2S — CID 79144003

IUPAC3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
SMILESCc1c(N)cccc1SCc1cccc(C#N)c1
InChIInChI=1S/C15H14N2S/c1-11-14(17)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-16/h2-8H,10,17H2,1H3
InChIKeyADQBSEYGDAOIBT-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.74
Rot. Bonds3

About 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile

3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 79144003) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
PubChem CID79144003
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
SMILESCc1c(N)cccc1SCc1cccc(C#N)c1
InChIInChI=1S/C15H14N2S/c1-11-14(17)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-16/h2-8H,10,17H2,1H3
InChIKeyADQBSEYGDAOIBT-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

3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79143782
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 103038237
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-(disulfanylmethyl)benzonitrile
CID 129166878

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile (CID 79144003) is 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile is Cc1c(N)cccc1SCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is ADQBSEYGDAOIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-14(17)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile?
3-[(3-amino-2-methylphenyl)sulfanylmethyl]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 3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 79144003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).