2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide

C11H10FN5OS — CID 62949422

IUPAC2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
SMILESNC(=S)c1ncn(CC(=O)Nc2ccccc2F)n1
InChIInChI=1S/C11H10FN5OS/c12-7-3-1-2-4-8(7)15-9(18)5-17-6-14-11(16-17)10(13)19/h1-4,6H,5H2,(H2,13,19)(H,15,18)
InChIKeyZMJFCSFUAZAEOD-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.69
Rot. Bonds4

About 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide

2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide (PubChem CID 62949422) has the molecular formula C11H10FN5OS and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
PubChem CID62949422
Molecular FormulaC11H10FN5OS
Molecular Weight279.30 g/mol
Exact Mass279.06
IUPAC Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
SMILESNC(=S)c1ncn(CC(=O)Nc2ccccc2F)n1
InChIInChI=1S/C11H10FN5OS/c12-7-3-1-2-4-8(7)15-9(18)5-17-6-14-11(16-17)10(13)19/h1-4,6H,5H2,(H2,13,19)(H,15,18)
InChIKeyZMJFCSFUAZAEOD-UHFFFAOYSA-N
XLogP0.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.69
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'-(2-fluorophenyl)propanediamide
CID 70002209
2-[4-(1-aminoethyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 114419929
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide
CID 62950721
N-(2-fluorophenyl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetamide
CID 115963996
2-[4-(ethylaminomethyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 66194658
N-[1-[2-(2-fluoroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521311
2-[(2-amino-2-sulfanylideneethyl)-ethylamino]-N-(2-fluorophenyl)acetamide
CID 60729755
N-(2-fluorophenyl)-2-iodoacetamide
CID 12611676
N-(2-fluorophenyl)-2-[4-(methylaminomethyl)imidazol-1-yl]acetamide
CID 106718340
6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxamide
CID 53161938
3-amino-N-(2-fluorophenyl)-3-hydroxyiminopropanamide
CID 53397139

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide (CID 62949422) is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide is NC(=S)c1ncn(CC(=O)Nc2ccccc2F)n1.
What is the InChIKey of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide?
The InChIKey is ZMJFCSFUAZAEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5OS/c12-7-3-1-2-4-8(7)15-9(18)5-17-6-14-11(16-17)10(13)19/h1-4,6H,5H2,(H2,13,19)(H,15,18).
What are the key properties of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide?
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide has a molecular weight of 279.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 62949422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).