N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C13H13N3O2S — CID 66156353

IUPACN-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(C(N)=S)c2)no1
InChIInChI=1S/C13H13N3O2S/c1-8-5-11(16-18-8)13(17)15-7-9-3-2-4-10(6-9)12(14)19/h2-6H,7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyCMNMNFRBWVQWOU-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.55
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 66156353) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID66156353
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(C(N)=S)c2)no1
InChIInChI=1S/C13H13N3O2S/c1-8-5-11(16-18-8)13(17)15-7-9-3-2-4-10(6-9)12(14)19/h2-6H,7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyCMNMNFRBWVQWOU-UHFFFAOYSA-N
XLogP1.55
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.55
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-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
N-[(3-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51153757
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334
N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide
CID 107972207
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
CID 79095103
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 66156353) is N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCc2cccc(C(N)=S)c2)no1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is CMNMNFRBWVQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-5-11(16-18-8)13(17)15-7-9-3-2-4-10(6-9)12(14)19/h2-6H,7H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66156353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).