N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H15N3O2S — CID 46427144

IUPACN-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)c1
InChIInChI=1S/C17H15N3O2S/c1-9-5-10(2)7-12(6-9)18-15(21)11-3-4-13-14(8-11)19-17(23)20-16(13)22/h3-8H,1-2H3,(H,18,21)(H2,19,20,22,23)
InChIKeyWQIDSZHSSNXPCP-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.45
Rot. Bonds2

About N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 46427144) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID46427144
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)c1
InChIInChI=1S/C17H15N3O2S/c1-9-5-10(2)7-12(6-9)18-15(21)11-3-4-13-14(8-11)19-17(23)20-16(13)22/h3-8H,1-2H3,(H,18,21)(H2,19,20,22,23)
InChIKeyWQIDSZHSSNXPCP-UHFFFAOYSA-N
XLogP3.45
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.45
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-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47089420
N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51115910
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124775
N-[(1S,3S)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124774
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904700
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 46427144) is N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1cc(C)cc(NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is WQIDSZHSSNXPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-9-5-10(2)7-12(6-9)18-15(21)11-3-4-13-14(8-11)19-17(23)20-16(13)22/h3-8H,1-2H3,(H,18,21)(H2,19,20,22,23).
What are the key properties of N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 46427144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).