N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide

C13H13N3O3S — CID 107468485

IUPACN-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(C(N)=S)c1NC(=O)c1cc(C)no1
InChIInChI=1S/C13H13N3O3S/c1-7-6-10(19-16-7)13(17)15-11-8(12(14)20)4-3-5-9(11)18-2/h3-6H,1-2H3,(H2,14,20)(H,15,17)
InChIKeyIAVRGWNTMZDPJB-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.88
Rot. Bonds4

About N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide

N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 107468485) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID107468485
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(C(N)=S)c1NC(=O)c1cc(C)no1
InChIInChI=1S/C13H13N3O3S/c1-7-6-10(19-16-7)13(17)15-11-8(12(14)20)4-3-5-9(11)18-2/h3-6H,1-2H3,(H2,14,20)(H,15,17)
InChIKeyIAVRGWNTMZDPJB-UHFFFAOYSA-N
XLogP1.88
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioyl-6-methoxyphenyl)-5-ethylfuran-2-carboxamide
CID 107468459
N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 107468410
N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 55057681
N-(2-carbamothioyl-6-methoxyphenyl)-4-ethylthiadiazole-5-carboxamide
CID 107468519
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 17444658
1-(2-carbamothioyl-6-methoxyphenyl)-3-phenylurea
CID 107468600
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 99834698
N-(2-carbamothioyl-6-methoxyphenyl)-2-methylbutanamide
CID 107468545
N-(2-carbamothioyl-6-methoxyphenyl)-3-methylpentanamide
CID 107468443
3-methoxy-2-[(4-methylbenzoyl)amino]benzamide
CID 90202874
N-(4-chloro-3-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 99842279
N-(6-carbamoyl-2-pyridinyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 71874616

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide (CID 107468485) is N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide is COc1cccc(C(N)=S)c1NC(=O)c1cc(C)no1.
What is the InChIKey of N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is IAVRGWNTMZDPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-6-10(19-16-7)13(17)15-11-8(12(14)20)4-3-5-9(11)18-2/h3-6H,1-2H3,(H2,14,20)(H,15,17).
What are the key properties of N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide?
N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 107468485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).