N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide

C10H8FN5OS — CID 82016550

IUPACN-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)c1cn[nH]n1
InChIInChI=1S/C10H8FN5OS/c11-5-1-2-7(6(3-5)9(12)18)14-10(17)8-4-13-16-15-8/h1-4H,(H2,12,18)(H,14,17)(H,13,15,16)
InChIKeyCRQDHTHCPZSKMA-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.83
Rot. Bonds3

About N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide

N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide (PubChem CID 82016550) has the molecular formula C10H8FN5OS and a molecular weight of 265.27 g/mol. Its IUPAC name is N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide
PubChem CID82016550
Molecular FormulaC10H8FN5OS
Molecular Weight265.27 g/mol
Exact Mass265.04
IUPAC NameN-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)c1cn[nH]n1
InChIInChI=1S/C10H8FN5OS/c11-5-1-2-7(6(3-5)9(12)18)14-10(17)8-4-13-16-15-8/h1-4H,(H2,12,18)(H,14,17)(H,13,15,16)
InChIKeyCRQDHTHCPZSKMA-UHFFFAOYSA-N
XLogP0.83
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.83
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

N-(2-cyano-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 82016209
N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide
CID 104670517
N-(2-carbamothioyl-4-fluorophenyl)-3,4-dichlorobenzamide
CID 82683921
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
N-(2-carbamothioyl-4-fluorophenyl)-2-chlorobenzamide
CID 82016442
N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide
CID 82870456
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide
CID 82015332
N-(2-carbamothioyl-4-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 82683459
5-bromo-N-(2-carbamothioyl-4-fluorophenyl)thiophene-2-carboxamide
CID 82015439
N-(2-carbamothioyl-4-fluorophenyl)-5-methylfuran-2-carboxamide
CID 82016661
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
CID 82683771

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide (CID 82016550) is N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide is NC(=S)c1cc(F)ccc1NC(=O)c1cn[nH]n1.
What is the InChIKey of N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide?
The InChIKey is CRQDHTHCPZSKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5OS/c11-5-1-2-7(6(3-5)9(12)18)14-10(17)8-4-13-16-15-8/h1-4H,(H2,12,18)(H,14,17)(H,13,15,16).
What are the key properties of N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide?
N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide has a molecular weight of 265.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 82016550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).