5-amino-2-phenylsulfanylbenzonitrile

C13H10N2S — CID 1471779

IUPAC5-amino-2-phenylsulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1ccccc1
InChIInChI=1S/C13H10N2S/c14-9-10-8-11(15)6-7-13(10)16-12-4-2-1-3-5-12/h1-8H,15H2
InChIKeyBIGAQSPPHVBONE-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.29
Rot. Bonds2

About 5-amino-2-phenylsulfanylbenzonitrile

5-amino-2-phenylsulfanylbenzonitrile (PubChem CID 1471779) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-amino-2-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-phenylsulfanylbenzonitrile
PubChem CID1471779
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name5-amino-2-phenylsulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1ccccc1
InChIInChI=1S/C13H10N2S/c14-9-10-8-11(15)6-7-13(10)16-12-4-2-1-3-5-12/h1-8H,15H2
InChIKeyBIGAQSPPHVBONE-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'}

Analyze 5-amino-2-phenylsulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-phenylsulfanylbenzonitrile?
The IUPAC name of 5-amino-2-phenylsulfanylbenzonitrile (CID 1471779) is 5-amino-2-phenylsulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-phenylsulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-phenylsulfanylbenzonitrile is N#Cc1cc(N)ccc1Sc1ccccc1.
What is the InChIKey of 5-amino-2-phenylsulfanylbenzonitrile?
The InChIKey is BIGAQSPPHVBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-9-10-8-11(15)6-7-13(10)16-12-4-2-1-3-5-12/h1-8H,15H2.
What are the key properties of 5-amino-2-phenylsulfanylbenzonitrile?
5-amino-2-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 5-amino-2-phenylsulfanylbenzonitrile is sourced from PubChem (CID 1471779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).