3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile

C20H16N4S — CID 142806450

IUPAC3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile
SMILES[H]/N=C(\c1ccccc1)c1cc(NSc2cccc(C#N)c2)ccc1N
InChIInChI=1S/C20H16N4S/c21-13-14-5-4-8-17(11-14)25-24-16-9-10-19(22)18(12-16)20(23)15-6-2-1-3-7-15/h1-12,23-24H,22H2/b23-20+
InChIKeyIFRXUTGWSDQTKY-BSYVCWPDSA-N
MW344.44 g/mol
LogP4.68
Rot. Bonds5

About 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile

3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile (PubChem CID 142806450) has the molecular formula C20H16N4S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile
PubChem CID142806450
Molecular FormulaC20H16N4S
Molecular Weight344.44 g/mol
Exact Mass344.11
IUPAC Name3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile
SMILES[H]/N=C(\c1ccccc1)c1cc(NSc2cccc(C#N)c2)ccc1N
InChIInChI=1S/C20H16N4S/c21-13-14-5-4-8-17(11-14)25-24-16-9-10-19(22)18(12-16)20(23)15-6-2-1-3-7-15/h1-12,23-24H,22H2/b23-20+
InChIKeyIFRXUTGWSDQTKY-BSYVCWPDSA-N
XLogP4.68
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile
CID 118682362
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-fluorobenzamide
CID 155482453
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-methylbenzamide
CID 155481757
N-[4-amino-3-(3-cyclopropylbenzenecarboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482000
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-3-cyano-2-methylbenzamide
CID 155481992
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 155482677
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
3-(2-amino-5-bromobenzoyl)benzonitrile
CID 23078646
3-(3-methoxybenzenecarboximidoyl)benzonitrile
CID 175142380
2-(1-benzothiophene-3-carboximidoyl)-4-N-(2-methylsulfinylphenyl)sulfanylbenzene-1,4-diamine
CID 142806346
N-[4-amino-3-(6-methylpyridazine-4-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482723
N-[4-amino-3-(6-methylpyridine-2-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155481963

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile?
The IUPAC name of 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile (CID 142806450) is 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile.
What is the SMILES notation for 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile?
The canonical SMILES for 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile is [H]/N=C(\c1ccccc1)c1cc(NSc2cccc(C#N)c2)ccc1N.
What is the InChIKey of 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile?
The InChIKey is IFRXUTGWSDQTKY-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H16N4S/c21-13-14-5-4-8-17(11-14)25-24-16-9-10-19(22)18(12-16)20(23)15-6-2-1-3-7-15/h1-12,23-24H,22H2/b23-20+.
What are the key properties of 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile?
3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile has a molecular weight of 344.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(benzenecarboximidoyl)anilino]sulfanylbenzonitrile is sourced from PubChem (CID 142806450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).