N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide

C13H10N4O2S — CID 135554089

IUPACN-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESCc1cc(NC(=S)c2nc3ccccc3c(=O)[nH]2)no1
InChIInChI=1S/C13H10N4O2S/c1-7-6-10(17-19-7)15-13(20)11-14-9-5-3-2-4-8(9)12(18)16-11/h2-6H,1H3,(H,14,16,18)(H,15,17,20)
InChIKeyHEIHWKBXVPLJFE-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.01
Rot. Bonds2

About N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide

N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide (PubChem CID 135554089) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
PubChem CID135554089
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESCc1cc(NC(=S)c2nc3ccccc3c(=O)[nH]2)no1
InChIInChI=1S/C13H10N4O2S/c1-7-6-10(17-19-7)15-13(20)11-14-9-5-3-2-4-8(9)12(18)16-11/h2-6H,1H3,(H,14,16,18)(H,15,17,20)
InChIKeyHEIHWKBXVPLJFE-UHFFFAOYSA-N
XLogP2.01
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide with MolForge

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Related Compounds

4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
CID 135812280
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135677011
N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135899797
4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
CID 135824906
N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722010
2-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 135821189
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825162
N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135921912
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 53489619
N-benzyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108945355

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide (CID 135554089) is N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide is Cc1cc(NC(=S)c2nc3ccccc3c(=O)[nH]2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
The InChIKey is HEIHWKBXVPLJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-7-6-10(17-19-7)15-13(20)11-14-9-5-3-2-4-8(9)12(18)16-11/h2-6H,1H3,(H,14,16,18)(H,15,17,20).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide has a molecular weight of 286.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135554089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).