N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C12H13N3O2S — CID 47115437

IUPACN-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H13N3O2S/c1-13-10(16)6-7-15-11(17)8-4-2-3-5-9(8)14-12(15)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,18)
InChIKeyXNBZEXXBDVMPBL-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.20
Rot. Bonds3

About N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 47115437) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID47115437
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H13N3O2S/c1-13-10(16)6-7-15-11(17)8-4-2-3-5-9(8)14-12(15)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,18)
InChIKeyXNBZEXXBDVMPBL-UHFFFAOYSA-N
XLogP1.20
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.20
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-[(1R)-1-cyano-2,2-dimethylpropyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 97039092
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 119042934
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 124574296
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide
CID 24665687
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55502477
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 47115437) is N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is XNBZEXXBDVMPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-13-10(16)6-7-15-11(17)8-4-2-3-5-9(8)14-12(15)18/h2-5H,6-7H2,1H3,(H,13,16)(H,14,18).
What are the key properties of N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 263.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 47115437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).