N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C14H15N3O2S — CID 95979305

IUPACN-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)C1CCC1
InChIInChI=1S/C14H15N3O2S/c1-17(9-3-2-4-9)13(19)8-5-6-10-11(7-8)15-14(20)16-12(10)18/h5-7,9H,2-4H2,1H3,(H2,15,16,18,20)
InChIKeyQNYCGJQEKIYFDM-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.21
Rot. Bonds2

About N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 95979305) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID95979305
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)C1CCC1
InChIInChI=1S/C14H15N3O2S/c1-17(9-3-2-4-9)13(19)8-5-6-10-11(7-8)15-14(20)16-12(10)18/h5-7,9H,2-4H2,1H3,(H2,15,16,18,20)
InChIKeyQNYCGJQEKIYFDM-UHFFFAOYSA-N
XLogP2.21
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
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-dihydro-1H-inden-1-yl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51128284
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95150502
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124775
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904700
N-methyl-4-oxo-2-sulfanylidene-N-[(1S)-1-thiophen-2-ylethyl]-1H-quinazoline-7-carboxamide
CID 52536131
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699
N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95263497
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95045611
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427153
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99814874
4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814347
N-cyclopentyl-3-hydroxy-N-methylbenzamide
CID 43243153

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 95979305) is N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CN(C(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1)C1CCC1.
What is the InChIKey of N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QNYCGJQEKIYFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17(9-3-2-4-9)13(19)8-5-6-10-11(7-8)15-14(20)16-12(10)18/h5-7,9H,2-4H2,1H3,(H2,15,16,18,20).
What are the key properties of N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 95979305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).