N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C16H12FN3O2S — CID 51114332

IUPACN-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C16H12FN3O2S/c17-11-4-1-9(2-5-11)8-18-14(21)10-3-6-12-13(7-10)19-16(23)20-15(12)22/h1-7H,8H2,(H,18,21)(H2,19,20,22,23)
InChIKeyMTIPIFYTOPWVIQ-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.65
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51114332) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51114332
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC NameN-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C16H12FN3O2S/c17-11-4-1-9(2-5-11)8-18-14(21)10-3-6-12-13(7-10)19-16(23)20-15(12)22/h1-7H,8H2,(H,18,21)(H2,19,20,22,23)
InChIKeyMTIPIFYTOPWVIQ-UHFFFAOYSA-N
XLogP2.65
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 75414966
4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate
CID 3259325
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86991422
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124141
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 91644625
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[(4-fluorophenyl)methyl]-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4592931
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 78875424

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51114332) is N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is MTIPIFYTOPWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c17-11-4-1-9(2-5-11)8-18-14(21)10-3-6-12-13(7-10)19-16(23)20-15(12)22/h1-7H,8H2,(H,18,21)(H2,19,20,22,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51114332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).