4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C11H11N5OS — CID 64530382

IUPAC4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H11N5OS/c12-10(18)7-1-3-8(4-2-7)11(17)13-5-9-14-6-15-16-9/h1-4,6H,5H2,(H2,12,18)(H,13,17)(H,14,15,16)
InChIKeyIEEQZVKDUPVMDO-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.37
Rot. Bonds4

About 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64530382) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64530382
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H11N5OS/c12-10(18)7-1-3-8(4-2-7)11(17)13-5-9-14-6-15-16-9/h1-4,6H,5H2,(H2,12,18)(H,13,17)(H,14,15,16)
InChIKeyIEEQZVKDUPVMDO-UHFFFAOYSA-N
XLogP0.37
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydrazinyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 64525579
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 60983185
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
4-bromo-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]benzamide
CID 60982809
2-(aminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 113277765
3,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883677
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
2,6-dichloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 61041672
3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60983434
4-ethoxy-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982282
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
3-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-carboxamide
CID 60982075

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64530382) is 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is NC(=S)c1ccc(C(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is IEEQZVKDUPVMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c12-10(18)7-1-3-8(4-2-7)11(17)13-5-9-14-6-15-16-9/h1-4,6H,5H2,(H2,12,18)(H,13,17)(H,14,15,16).
What are the key properties of 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 261.31 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64530382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).