N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H16FN3O2S — CID 25317081

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1F
InChIInChI=1S/C18H16FN3O2S/c1-10-3-4-11(7-14(10)19)9-20-16(23)12-5-6-13-15(8-12)21-18(25)22(2)17(13)24/h3-8H,9H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyJYONZQXDLUHLSO-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.97
Rot. Bonds3

About N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 25317081) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID25317081
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1F
InChIInChI=1S/C18H16FN3O2S/c1-10-3-4-11(7-14(10)19)9-20-16(23)12-5-6-13-15(8-12)21-18(25)22(2)17(13)24/h3-8H,9H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyJYONZQXDLUHLSO-UHFFFAOYSA-N
XLogP2.97
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27888371
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38529623
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24545460
N-(4-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 32689126
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
3-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24663733
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 25317081) is N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JYONZQXDLUHLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-10-3-4-11(7-14(10)19)9-20-16(23)12-5-6-13-15(8-12)21-18(25)22(2)17(13)24/h3-8H,9H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 25317081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).