3-carbamothioyl-N-(3-carbamoylphenyl)benzamide

C15H13N3O2S — CID 107811391

IUPAC3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
SMILESNC(=O)c1cccc(NC(=O)c2cccc(C(N)=S)c2)c1
InChIInChI=1S/C15H13N3O2S/c16-13(19)9-3-2-6-12(8-9)18-15(20)11-5-1-4-10(7-11)14(17)21/h1-8H,(H2,16,19)(H2,17,21)(H,18,20)
InChIKeyUEGFHYQYJKLFOA-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.67
Rot. Bonds4

About 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide

3-carbamothioyl-N-(3-carbamoylphenyl)benzamide (PubChem CID 107811391) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
PubChem CID107811391
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
SMILESNC(=O)c1cccc(NC(=O)c2cccc(C(N)=S)c2)c1
InChIInChI=1S/C15H13N3O2S/c16-13(19)9-3-2-6-12(8-9)18-15(20)11-5-1-4-10(7-11)14(17)21/h1-8H,(H2,16,19)(H2,17,21)(H,18,20)
InChIKeyUEGFHYQYJKLFOA-UHFFFAOYSA-N
XLogP1.67
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-carbamothioyl-N-(3-iodophenyl)benzamide
CID 28977640
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CID 24700505
N-(3-carbamothioylphenyl)-4-hydroxybenzamide
CID 24695389
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
3-[(3-hydroxybenzoyl)amino]benzamide
CID 103605136
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073
N-(3-carbamothioylphenyl)-3-chloro-4-methylbenzamide
CID 63195318
N-(3-carbamothioylphenyl)-2-methylpyridine-4-carboxamide
CID 106752978
3-carbamothioyl-N-pyrimidin-5-ylbenzamide
CID 107588773
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174
N-(3-carbamothioylphenyl)-2,6-dichlorobenzamide
CID 29040184

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide?
The IUPAC name of 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide (CID 107811391) is 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide.
What is the SMILES notation for 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide?
The canonical SMILES for 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide is NC(=O)c1cccc(NC(=O)c2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide?
The InChIKey is UEGFHYQYJKLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-13(19)9-3-2-6-12(8-9)18-15(20)11-5-1-4-10(7-11)14(17)21/h1-8H,(H2,16,19)(H2,17,21)(H,18,20).
What are the key properties of 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide?
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide has a molecular weight of 299.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-(3-carbamoylphenyl)benzamide is sourced from PubChem (CID 107811391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).