5-amino-2-(4-methylphenyl)sulfanylbenzonitrile

C14H12N2S — CID 2767428

IUPAC5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(Sc2ccc(N)cc2C#N)cc1
InChIInChI=1S/C14H12N2S/c1-10-2-5-13(6-3-10)17-14-7-4-12(16)8-11(14)9-15/h2-8H,16H2,1H3
InChIKeyMPGSZAWAWIUJLX-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.60
Rot. Bonds2

About 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile

5-amino-2-(4-methylphenyl)sulfanylbenzonitrile (PubChem CID 2767428) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
PubChem CID2767428
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
SMILESCc1ccc(Sc2ccc(N)cc2C#N)cc1
InChIInChI=1S/C14H12N2S/c1-10-2-5-13(6-3-10)17-14-7-4-12(16)8-11(14)9-15/h2-8H,16H2,1H3
InChIKeyMPGSZAWAWIUJLX-UHFFFAOYSA-N
XLogP3.60
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.60
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 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile?
The IUPAC name of 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile (CID 2767428) is 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile is Cc1ccc(Sc2ccc(N)cc2C#N)cc1.
What is the InChIKey of 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile?
The InChIKey is MPGSZAWAWIUJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-10-2-5-13(6-3-10)17-14-7-4-12(16)8-11(14)9-15/h2-8H,16H2,1H3.
What are the key properties of 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile?
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile has a molecular weight of 240.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-methylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 2767428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).