3-carbamothioyl-N-pyridin-4-ylbenzamide

C13H11N3OS — CID 24700505

IUPAC3-carbamothioyl-N-pyridin-4-ylbenzamide
SMILESNC(=S)c1cccc(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C13H11N3OS/c14-12(18)9-2-1-3-10(8-9)13(17)16-11-4-6-15-7-5-11/h1-8H,(H2,14,18)(H,15,16,17)
InChIKeyCPGCRONIIWKIMF-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.97
Rot. Bonds3

About 3-carbamothioyl-N-pyridin-4-ylbenzamide

3-carbamothioyl-N-pyridin-4-ylbenzamide (PubChem CID 24700505) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-carbamothioyl-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-pyridin-4-ylbenzamide
PubChem CID24700505
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-carbamothioyl-N-pyridin-4-ylbenzamide
SMILESNC(=S)c1cccc(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C13H11N3OS/c14-12(18)9-2-1-3-10(8-9)13(17)16-11-4-6-15-7-5-11/h1-8H,(H2,14,18)(H,15,16,17)
InChIKeyCPGCRONIIWKIMF-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
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
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
3-carbamothioyl-N-pyrimidin-5-ylbenzamide
CID 107588773
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
N-(3-carbamothioylphenyl)-2-methylpyridine-4-carboxamide
CID 106752978
1-N-ethyl-3-N-pyridin-4-ylbenzene-1,3-dicarboxamide
CID 70972162
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174
N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
CID 107728355
N-(3-carbamothioylphenyl)-4-hydroxybenzamide
CID 24695389
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
N-pyridin-4-yl-3-(pyrimidin-2-ylamino)benzamide
CID 39954034

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-pyridin-4-ylbenzamide?
The IUPAC name of 3-carbamothioyl-N-pyridin-4-ylbenzamide (CID 24700505) is 3-carbamothioyl-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 3-carbamothioyl-N-pyridin-4-ylbenzamide?
The canonical SMILES for 3-carbamothioyl-N-pyridin-4-ylbenzamide is NC(=S)c1cccc(C(=O)Nc2ccncc2)c1.
What is the InChIKey of 3-carbamothioyl-N-pyridin-4-ylbenzamide?
The InChIKey is CPGCRONIIWKIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-12(18)9-2-1-3-10(8-9)13(17)16-11-4-6-15-7-5-11/h1-8H,(H2,14,18)(H,15,16,17).
What are the key properties of 3-carbamothioyl-N-pyridin-4-ylbenzamide?
3-carbamothioyl-N-pyridin-4-ylbenzamide has a molecular weight of 257.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 24700505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).