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

C12H11N3O2S — CID 55141561

IUPACN-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(C(=O)c1ccon1)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H11N3O2S/c1-15(12(16)10-5-6-17-14-10)9-4-2-3-8(7-9)11(13)18/h2-7H,1H3,(H2,13,18)
InChIKeyDBNDVXFEDYTKKE-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.59
Rot. Bonds3

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

N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 55141561) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID55141561
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC NameN-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(C(=O)c1ccon1)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H11N3O2S/c1-15(12(16)10-5-6-17-14-10)9-4-2-3-8(7-9)11(13)18/h2-7H,1H3,(H2,13,18)
InChIKeyDBNDVXFEDYTKKE-UHFFFAOYSA-N
XLogP1.59
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
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)-N-methylpyridine-2-carboxamide
CID 62970625
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
N-methyl-N-phenyl-1,2-oxazole-3-carboxamide
CID 91235694
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
N-(3-carbamothioylphenyl)-N,1-dimethylpyrazole-4-carboxamide
CID 62970121
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
5-bromo-N-(3-carbamothioylphenyl)-N-methylfuran-2-carboxamide
CID 62969760
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
N-(3-carbamothioylphenyl)-5-chloro-N-methylthiophene-2-carboxamide
CID 62972039
N-(3-carbamothioylphenyl)-2-cyclopentyl-N-methylacetamide
CID 62971153
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
CID 62972030

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide (CID 55141561) is N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide is CN(C(=O)c1ccon1)c1cccc(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is DBNDVXFEDYTKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-15(12(16)10-5-6-17-14-10)9-4-2-3-8(7-9)11(13)18/h2-7H,1H3,(H2,13,18).
What are the key properties of N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide?
N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 55141561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).