4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide

C12H11N3O2S — CID 114186280

IUPAC4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2ccno2)cc1
InChIInChI=1S/C12H11N3O2S/c13-11(18)8-1-3-9(4-2-8)12(16)14-7-10-5-6-15-17-10/h1-6H,7H2,(H2,13,18)(H,14,16)
InChIKeyIESUTIYRZBXFSG-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.24
Rot. Bonds4

About 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide

4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide (PubChem CID 114186280) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide
PubChem CID114186280
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2ccno2)cc1
InChIInChI=1S/C12H11N3O2S/c13-11(18)8-1-3-9(4-2-8)12(16)14-7-10-5-6-15-17-10/h1-6H,7H2,(H2,13,18)(H,14,16)
InChIKeyIESUTIYRZBXFSG-UHFFFAOYSA-N
XLogP1.24
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.24
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

4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079
4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106421882
4-amino-3-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106413498
3-amino-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106413441
5-(1,2-oxazol-5-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 114186827
4-fluoro-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939745
3-amino-2-methyl-N-(1,2-oxazol-5-ylmethyl)-3-sulfanylidenepropanamide
CID 106417909
4-amino-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
CID 106413481
4-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
2-chloro-N-(1,2-oxazol-5-ylmethyl)pyridine-4-carboxamide
CID 103939725
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766
2-amino-4,5-difluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 114185706

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide (CID 114186280) is 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide is NC(=S)c1ccc(C(=O)NCc2ccno2)cc1.
What is the InChIKey of 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide?
The InChIKey is IESUTIYRZBXFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11(18)8-1-3-9(4-2-8)12(16)14-7-10-5-6-15-17-10/h1-6H,7H2,(H2,13,18)(H,14,16).
What are the key properties of 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide?
4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide has a molecular weight of 261.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide is sourced from PubChem (CID 114186280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).