2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile

C15H14N2S — CID 113324161

IUPAC2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1cccc(CSc2ccc(N)c(C#N)c2)c1
InChIInChI=1S/C15H14N2S/c1-11-3-2-4-12(7-11)10-18-14-5-6-15(17)13(8-14)9-16/h2-8H,10,17H2,1H3
InChIKeyXEZJTFJCXJGYHB-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.74
Rot. Bonds3

About 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile

2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile (PubChem CID 113324161) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile
PubChem CID113324161
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile
SMILESCc1cccc(CSc2ccc(N)c(C#N)c2)c1
InChIInChI=1S/C15H14N2S/c1-11-3-2-4-12(7-11)10-18-14-5-6-15(17)13(8-14)9-16/h2-8H,10,17H2,1H3
InChIKeyXEZJTFJCXJGYHB-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile (CID 113324161) is 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile is Cc1cccc(CSc2ccc(N)c(C#N)c2)c1.
What is the InChIKey of 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile?
The InChIKey is XEZJTFJCXJGYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-3-2-4-12(7-11)10-18-14-5-6-15(17)13(8-14)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile?
2-amino-5-[(3-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 2-amino-5-[(3-methylphenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 113324161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).