N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide

C5H4F3N3S — CID 175489565

IUPACN-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide
SMILESFC(F)(F)c1cn[nH]c1NC=S
InChIInChI=1S/C5H4F3N3S/c6-5(7,8)3-1-10-11-4(3)9-2-12/h1-2H,(H2,9,10,11,12)
InChIKeyTZEAHASCWCBWEL-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.80
Rot. Bonds2

About N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide

N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide (PubChem CID 175489565) has the molecular formula C5H4F3N3S and a molecular weight of 195.17 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide
PubChem CID175489565
Molecular FormulaC5H4F3N3S
Molecular Weight195.17 g/mol
Exact Mass195.01
IUPAC NameN-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide
SMILESFC(F)(F)c1cn[nH]c1NC=S
InChIInChI=1S/C5H4F3N3S/c6-5(7,8)3-1-10-11-4(3)9-2-12/h1-2H,(H2,9,10,11,12)
InChIKeyTZEAHASCWCBWEL-UHFFFAOYSA-N
XLogP1.80
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide?
The IUPAC name of N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide (CID 175489565) is N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide.
What is the SMILES notation for N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide?
The canonical SMILES for N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide is FC(F)(F)c1cn[nH]c1NC=S.
What is the InChIKey of N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide?
The InChIKey is TZEAHASCWCBWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3S/c6-5(7,8)3-1-10-11-4(3)9-2-12/h1-2H,(H2,9,10,11,12).
What are the key properties of N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide?
N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide has a molecular weight of 195.17 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)-1H-pyrazol-5-yl]methanethioamide is sourced from PubChem (CID 175489565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).