2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

C10H8ClN5OS — CID 2374505

IUPAC2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nn1cnnc1)c1ccccc1Cl
InChIInChI=1S/C10H8ClN5OS/c11-8-4-2-1-3-7(8)9(17)14-10(18)15-16-5-12-13-6-16/h1-6H,(H2,14,15,17,18)
InChIKeyUIPRUDPMZMYSHK-UHFFFAOYSA-N
MW281.73 g/mol
LogP1.19
Rot. Bonds2

About 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (PubChem CID 2374505) has the molecular formula C10H8ClN5OS and a molecular weight of 281.73 g/mol. Its IUPAC name is 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
PubChem CID2374505
Molecular FormulaC10H8ClN5OS
Molecular Weight281.73 g/mol
Exact Mass281.01
IUPAC Name2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nn1cnnc1)c1ccccc1Cl
InChIInChI=1S/C10H8ClN5OS/c11-8-4-2-1-3-7(8)9(17)14-10(18)15-16-5-12-13-6-16/h1-6H,(H2,14,15,17,18)
InChIKeyUIPRUDPMZMYSHK-UHFFFAOYSA-N
XLogP1.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.73
LogP ≤ 51.19
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-carbamothioyl-2-chlorobenzamide
CID 3909253
N-(1,2,4-triazol-4-yl)-2-[2-(1,2,4-triazol-4-ylcarbamoyl)phenyl]benzamide
CID 23991813
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide
CID 1213092
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
CID 1113291
2-methoxy-N-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
CID 3094495
2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The IUPAC name of 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (CID 2374505) is 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is O=C(NC(=S)Nn1cnnc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The InChIKey is UIPRUDPMZMYSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5OS/c11-8-4-2-1-3-7(8)9(17)14-10(18)15-16-5-12-13-6-16/h1-6H,(H2,14,15,17,18).
What are the key properties of 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide has a molecular weight of 281.73 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2374505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).