3-amino-4-(2-phenylsulfanylanilino)benzonitrile

C19H15N3S — CID 100656068

IUPAC3-amino-4-(2-phenylsulfanylanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccccc2Sc2ccccc2)c(N)c1
InChIInChI=1S/C19H15N3S/c20-13-14-10-11-17(16(21)12-14)22-18-8-4-5-9-19(18)23-15-6-2-1-3-7-15/h1-12,22H,21H2
InChIKeySAGZGENHBDYWQS-UHFFFAOYSA-N
MW317.42 g/mol
LogP5.04
Rot. Bonds4

About 3-amino-4-(2-phenylsulfanylanilino)benzonitrile

3-amino-4-(2-phenylsulfanylanilino)benzonitrile (PubChem CID 100656068) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 3-amino-4-(2-phenylsulfanylanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2-phenylsulfanylanilino)benzonitrile
PubChem CID100656068
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name3-amino-4-(2-phenylsulfanylanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccccc2Sc2ccccc2)c(N)c1
InChIInChI=1S/C19H15N3S/c20-13-14-10-11-17(16(21)12-14)22-18-8-4-5-9-19(18)23-15-6-2-1-3-7-15/h1-12,22H,21H2
InChIKeySAGZGENHBDYWQS-UHFFFAOYSA-N
XLogP5.04
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-phenylsulfanylanilino)benzonitrile?
The IUPAC name of 3-amino-4-(2-phenylsulfanylanilino)benzonitrile (CID 100656068) is 3-amino-4-(2-phenylsulfanylanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2-phenylsulfanylanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(2-phenylsulfanylanilino)benzonitrile is N#Cc1ccc(Nc2ccccc2Sc2ccccc2)c(N)c1.
What is the InChIKey of 3-amino-4-(2-phenylsulfanylanilino)benzonitrile?
The InChIKey is SAGZGENHBDYWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c20-13-14-10-11-17(16(21)12-14)22-18-8-4-5-9-19(18)23-15-6-2-1-3-7-15/h1-12,22H,21H2.
What are the key properties of 3-amino-4-(2-phenylsulfanylanilino)benzonitrile?
3-amino-4-(2-phenylsulfanylanilino)benzonitrile has a molecular weight of 317.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-phenylsulfanylanilino)benzonitrile is sourced from PubChem (CID 100656068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).