N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

C15H20F3N3O2S2 — CID 8726849

IUPACN-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N3O2S2/c1-11(2)19-14(24)20-7-9-21(10-8-20)25(22,23)13-5-3-12(4-6-13)15(16,17)18/h3-6,11H,7-10H2,1-2H3,(H,19,24)
InChIKeySEXJHEDCIVJJAF-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.29
Rot. Bonds3

About N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 8726849) has the molecular formula C15H20F3N3O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID8726849
Molecular FormulaC15H20F3N3O2S2
Molecular Weight395.47 g/mol
Exact Mass395.09
IUPAC NameN-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N3O2S2/c1-11(2)19-14(24)20-7-9-21(10-8-20)25(22,23)13-5-3-12(4-6-13)15(16,17)18/h3-6,11H,7-10H2,1-2H3,(H,19,24)
InChIKeySEXJHEDCIVJJAF-UHFFFAOYSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
CID 8677216
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 8677525
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
CID 55644586
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
(2R)-N-cyclopropyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8710306
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (CID 8726849) is N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is SEXJHEDCIVJJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S2/c1-11(2)19-14(24)20-7-9-21(10-8-20)25(22,23)13-5-3-12(4-6-13)15(16,17)18/h3-6,11H,7-10H2,1-2H3,(H,19,24).
What are the key properties of N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide has a molecular weight of 395.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8726849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).