2-amino-3-phenylsulfanylbenzonitrile

C13H10N2S — CID 104717495

IUPAC2-amino-3-phenylsulfanylbenzonitrile
SMILESN#Cc1cccc(Sc2ccccc2)c1N
InChIInChI=1S/C13H10N2S/c14-9-10-5-4-8-12(13(10)15)16-11-6-2-1-3-7-11/h1-8H,15H2
InChIKeyGXKRYZVLIBVULB-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.29
Rot. Bonds2

About 2-amino-3-phenylsulfanylbenzonitrile

2-amino-3-phenylsulfanylbenzonitrile (PubChem CID 104717495) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-amino-3-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-amino-3-phenylsulfanylbenzonitrile
PubChem CID104717495
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-amino-3-phenylsulfanylbenzonitrile
SMILESN#Cc1cccc(Sc2ccccc2)c1N
InChIInChI=1S/C13H10N2S/c14-9-10-5-4-8-12(13(10)15)16-11-6-2-1-3-7-11/h1-8H,15H2
InChIKeyGXKRYZVLIBVULB-UHFFFAOYSA-N
XLogP3.29
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.29
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

2,6-bis(phenylsulfanyl)benzonitrile
CID 139640767
2-amino-3-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 104717549
3-amino-2-phenylsulfanylpyridine-4-carbonitrile
CID 82813419
2-(4-aminophenyl)-6-phenylsulfanylaniline
CID 68785876
2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 104717521
2-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 104717557
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-(4-tert-butylphenyl)sulfanylbenzonitrile
CID 15643695
2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
CID 104717556
5-(aminomethyl)-2-phenylsulfanylbenzonitrile
CID 114063913
2-amino-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 11615787
2-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717565

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylsulfanylbenzonitrile?
The IUPAC name of 2-amino-3-phenylsulfanylbenzonitrile (CID 104717495) is 2-amino-3-phenylsulfanylbenzonitrile.
What is the SMILES notation for 2-amino-3-phenylsulfanylbenzonitrile?
The canonical SMILES for 2-amino-3-phenylsulfanylbenzonitrile is N#Cc1cccc(Sc2ccccc2)c1N.
What is the InChIKey of 2-amino-3-phenylsulfanylbenzonitrile?
The InChIKey is GXKRYZVLIBVULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-9-10-5-4-8-12(13(10)15)16-11-6-2-1-3-7-11/h1-8H,15H2.
What are the key properties of 2-amino-3-phenylsulfanylbenzonitrile?
2-amino-3-phenylsulfanylbenzonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylsulfanylbenzonitrile is sourced from PubChem (CID 104717495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).