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

C17H18F3N3O2S — CID 51112589

IUPAC3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H18F3N3O2S/c1-23-15(25)10-7-6-9(8-13(10)22-16(23)26)14(24)21-12-5-3-2-4-11(12)17(18,19)20/h6-8,11-12H,2-5H2,1H3,(H,21,24)(H,22,26)
InChIKeyCYXUEIIIUCEKFZ-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.45
Rot. Bonds2

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

3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide (PubChem CID 51112589) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
PubChem CID51112589
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H18F3N3O2S/c1-23-15(25)10-7-6-9(8-13(10)22-16(23)26)14(24)21-12-5-3-2-4-11(12)17(18,19)20/h6-8,11-12H,2-5H2,1H3,(H,21,24)(H,22,26)
InChIKeyCYXUEIIIUCEKFZ-UHFFFAOYSA-N
XLogP3.45
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.45
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-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 35247625
3-methyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99833535
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
CID 98287911
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
3-[2-(diethylamino)ethyl]-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92694759
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774
N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51127357
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 40782984
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652877
N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 126478593

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide (CID 51112589) is 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3C(F)(F)F)ccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
The InChIKey is CYXUEIIIUCEKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-23-15(25)10-7-6-9(8-13(10)22-16(23)26)14(24)21-12-5-3-2-4-11(12)17(18,19)20/h6-8,11-12H,2-5H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-sulfanylidene-N-[2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51112589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).