1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane

C13H19F3N4OS2 — CID 87569282

IUPAC1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=S)CC1.S
InChIInChI=1S/C13H17F3N4OS.H2S/c1-8-6-10(13(14,15)16)18-20(8)7-11(21)19-4-2-9(3-5-19)12(17)22;/h6,9H,2-5,7H2,1H3,(H2,17,22);1H2
InChIKeyNZGNTWLTPOSTCF-UHFFFAOYSA-N
MW368.45 g/mol
LogP1.85
Rot. Bonds3

About 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane

1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane (PubChem CID 87569282) has the molecular formula C13H19F3N4OS2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane.

Molecular Properties

Compound Name1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
PubChem CID87569282
Molecular FormulaC13H19F3N4OS2
Molecular Weight368.45 g/mol
Exact Mass368.10
IUPAC Name1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=S)CC1.S
InChIInChI=1S/C13H17F3N4OS.H2S/c1-8-6-10(13(14,15)16)18-20(8)7-11(21)19-4-2-9(3-5-19)12(17)22;/h6,9H,2-5,7H2,1H3,(H2,17,22);1H2
InChIKeyNZGNTWLTPOSTCF-UHFFFAOYSA-N
XLogP1.85
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-carbamothioyl-N-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxamide
CID 87557610
4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 130237892
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 142843300
1-(3,3-dioxo-3λ6-thia-9-azaspiro[5.5]undecan-9-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 154836515
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3H-1,3-thiazole-2-carboxylic acid
CID 154014667
1-[4-[4-(hydroxyiminomethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86631243
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3H-1,2-thiazol-2-yl)piperazin-1-yl]ethanone
CID 141162013
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 136543370
(2S)-N-methyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124939671
N-methyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 110086165
1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19531297
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 35293166

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane?
The IUPAC name of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane (CID 87569282) is 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane.
What is the SMILES notation for 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane?
The canonical SMILES for 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=S)CC1.S.
What is the InChIKey of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane?
The InChIKey is NZGNTWLTPOSTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4OS.H2S/c1-8-6-10(13(14,15)16)18-20(8)7-11(21)19-4-2-9(3-5-19)12(17)22;/h6,9H,2-5,7H2,1H3,(H2,17,22);1H2.
What are the key properties of 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane?
1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane has a molecular weight of 368.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane is sourced from PubChem (CID 87569282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).