5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile

C21H14N4S — CID 131846030

IUPAC5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc2[nH]c(-c3ccccc3)nc(=S)c2c1N
InChIInChI=1S/C21H14N4S/c22-12-16-15(13-7-3-1-4-8-13)11-17-18(19(16)23)21(26)25-20(24-17)14-9-5-2-6-10-14/h1-11H,23H2,(H,24,25,26)
InChIKeyJKFCDPYXAPKCTB-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.08
Rot. Bonds2

About 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile

5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile (PubChem CID 131846030) has the molecular formula C21H14N4S and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile.

Molecular Properties

Compound Name5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile
PubChem CID131846030
Molecular FormulaC21H14N4S
Molecular Weight354.44 g/mol
Exact Mass354.09
IUPAC Name5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc2[nH]c(-c3ccccc3)nc(=S)c2c1N
InChIInChI=1S/C21H14N4S/c22-12-16-15(13-7-3-1-4-8-13)11-17-18(19(16)23)21(26)25-20(24-17)14-9-5-2-6-10-14/h1-11H,23H2,(H,24,25,26)
InChIKeyJKFCDPYXAPKCTB-UHFFFAOYSA-N
XLogP5.08
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-fluorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 12601373
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489
6-amino-2,4-diphenylpyridine-3-carbonitrile
CID 12686862
2,3-diamino-6-phenylbenzonitrile
CID 59218657
2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione
CID 10408580
2-amino-3-formyl-4,6-diphenylbenzonitrile
CID 101458211
3-phenyl-9H-carbazole-1,2-dicarbonitrile
CID 142753371
3-(4-phenyl-1H-benzimidazol-2-yl)benzonitrile
CID 67701841
1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile
CID 15396827
5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione
CID 106478906
2-amino-4-[4-(diethylamino)phenyl]-6-phenylpyridine-3-carbonitrile
CID 3360463

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile?
The IUPAC name of 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile (CID 131846030) is 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile.
What is the SMILES notation for 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile?
The canonical SMILES for 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile is N#Cc1c(-c2ccccc2)cc2[nH]c(-c3ccccc3)nc(=S)c2c1N.
What is the InChIKey of 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile?
The InChIKey is JKFCDPYXAPKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S/c22-12-16-15(13-7-3-1-4-8-13)11-17-18(19(16)23)21(26)25-20(24-17)14-9-5-2-6-10-14/h1-11H,23H2,(H,24,25,26).
What are the key properties of 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile?
5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile has a molecular weight of 354.44 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile is sourced from PubChem (CID 131846030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).