N-(difluoromethyl)-2H-triazole-4-carbothioamide

C4H4F2N4S — CID 151995430

IUPACN-(difluoromethyl)-2H-triazole-4-carbothioamide
SMILESFC(F)NC(=S)c1cn[nH]n1
InChIInChI=1S/C4H4F2N4S/c5-4(6)8-3(11)2-1-7-10-9-2/h1,4H,(H,8,11)(H,7,9,10)
InChIKeyUFOFORGSSWWSTE-UHFFFAOYSA-N
MW178.17 g/mol
LogP0.29
Rot. Bonds2

About N-(difluoromethyl)-2H-triazole-4-carbothioamide

N-(difluoromethyl)-2H-triazole-4-carbothioamide (PubChem CID 151995430) has the molecular formula C4H4F2N4S and a molecular weight of 178.17 g/mol. Its IUPAC name is N-(difluoromethyl)-2H-triazole-4-carbothioamide.

Molecular Properties

Compound NameN-(difluoromethyl)-2H-triazole-4-carbothioamide
PubChem CID151995430
Molecular FormulaC4H4F2N4S
Molecular Weight178.17 g/mol
Exact Mass178.01
IUPAC NameN-(difluoromethyl)-2H-triazole-4-carbothioamide
SMILESFC(F)NC(=S)c1cn[nH]n1
InChIInChI=1S/C4H4F2N4S/c5-4(6)8-3(11)2-1-7-10-9-2/h1,4H,(H,8,11)(H,7,9,10)
InChIKeyUFOFORGSSWWSTE-UHFFFAOYSA-N
XLogP0.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-2H-triazole-4-carbothioamide?
The IUPAC name of N-(difluoromethyl)-2H-triazole-4-carbothioamide (CID 151995430) is N-(difluoromethyl)-2H-triazole-4-carbothioamide.
What is the SMILES notation for N-(difluoromethyl)-2H-triazole-4-carbothioamide?
The canonical SMILES for N-(difluoromethyl)-2H-triazole-4-carbothioamide is FC(F)NC(=S)c1cn[nH]n1.
What is the InChIKey of N-(difluoromethyl)-2H-triazole-4-carbothioamide?
The InChIKey is UFOFORGSSWWSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N4S/c5-4(6)8-3(11)2-1-7-10-9-2/h1,4H,(H,8,11)(H,7,9,10).
What are the key properties of N-(difluoromethyl)-2H-triazole-4-carbothioamide?
N-(difluoromethyl)-2H-triazole-4-carbothioamide has a molecular weight of 178.17 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-2H-triazole-4-carbothioamide is sourced from PubChem (CID 151995430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).