2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile

C15H10N4S — CID 101111043

IUPAC2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile
SMILESN#Cc1ccccc1-n1c(N)c2ccccc2nc1=S
InChIInChI=1S/C15H10N4S/c16-9-10-5-1-4-8-13(10)19-14(17)11-6-2-3-7-12(11)18-15(19)20/h1-8H,17H2
InChIKeyAIDWOMXHFBMLAA-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.21
Rot. Bonds1

About 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile

2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile (PubChem CID 101111043) has the molecular formula C15H10N4S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile
PubChem CID101111043
Molecular FormulaC15H10N4S
Molecular Weight278.34 g/mol
Exact Mass278.06
IUPAC Name2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile
SMILESN#Cc1ccccc1-n1c(N)c2ccccc2nc1=S
InChIInChI=1S/C15H10N4S/c16-9-10-5-1-4-8-13(10)19-14(17)11-6-2-3-7-12(11)18-15(19)20/h1-8H,17H2
InChIKeyAIDWOMXHFBMLAA-UHFFFAOYSA-N
XLogP3.21
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-imino-3-phenyl-3,4-dihydro-2(1H)-quinazolinethione
CID 5102202
1,8-Diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile
CID 2104057
2-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzonitrile
CID 12422010
4-Phenylquinazoline-2-thiol
CID 3686172
4-Methyl-1-(2-methylphenyl)-6-phenylpyrimidine-2(1 h)-thione
CID 12981945
N-(2-cyanophenyl)thiourea
CID 2763313
Quinazoline-2(1H)-thione, 3,4-dihydro-6-chloro-3-(4-trifluoromethylphenyl)-4-imino-
CID 5379379
3,4-Dihydrophenylquinazoline-2(1h)-thione
CID 129737907
2-Amino-1-(4-methylphenyl)-6-sulfanylidenepyridine-3,4,5-tricarbonitrile
CID 139226732
4-Amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile
CID 139232555
3-Amino-2-(2-methylphenyl)-1-sulfanylidene1,2,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CID 139267120
6-Amino-1,4-diphenyl-2-thioxo-1,2-dihydropyrimidine-5-carbonitrile
CID 1872075

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile?
The IUPAC name of 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile (CID 101111043) is 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile.
What is the SMILES notation for 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile?
The canonical SMILES for 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile is N#Cc1ccccc1-n1c(N)c2ccccc2nc1=S.
What is the InChIKey of 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile?
The InChIKey is AIDWOMXHFBMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4S/c16-9-10-5-1-4-8-13(10)19-14(17)11-6-2-3-7-12(11)18-15(19)20/h1-8H,17H2.
What are the key properties of 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile?
2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile has a molecular weight of 278.34 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-sulfanylidenequinazolin-3-yl)benzonitrile is sourced from PubChem (CID 101111043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).