N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C16H19N3O2S — CID 94124775

IUPACN-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)C1
InChIInChI=1S/C16H19N3O2S/c1-9-3-2-4-11(7-9)17-14(20)10-5-6-12-13(8-10)18-16(22)19-15(12)21/h5-6,8-9,11H,2-4,7H2,1H3,(H,17,20)(H2,18,19,21,22)/t9-,11-/m1/s1
InChIKeyJNGPJOJEKFKTBX-MWLCHTKSSA-N
MW317.41 g/mol
LogP2.89
Rot. Bonds2

About N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 94124775) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID94124775
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)C1
InChIInChI=1S/C16H19N3O2S/c1-9-3-2-4-11(7-9)17-14(20)10-5-6-12-13(8-10)18-16(22)19-15(12)21/h5-6,8-9,11H,2-4,7H2,1H3,(H,17,20)(H2,18,19,21,22)/t9-,11-/m1/s1
InChIKeyJNGPJOJEKFKTBX-MWLCHTKSSA-N
XLogP2.89
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.89
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-[(1S,3S)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124774
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
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94159469
N-(3-methylcyclohexyl)-4-[4-[(3-methylcyclohexyl)carbamoyl]phenyl]benzamide
CID 66710031
N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95979305
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124731154
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99817259
4-methyl-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41098153
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124141
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491
4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99698577

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 94124775) is N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)C1.
What is the InChIKey of N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JNGPJOJEKFKTBX-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-9-3-2-4-11(7-9)17-14(20)10-5-6-12-13(8-10)18-16(22)19-15(12)21/h5-6,8-9,11H,2-4,7H2,1H3,(H,17,20)(H2,18,19,21,22)/t9-,11-/m1/s1.
What are the key properties of N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 94124775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).