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

C14H18F3N3O2S2 — CID 2462700

IUPACN-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2S2/c1-2-18-13(23)19-7-9-20(10-8-19)24(21,22)12-6-4-3-5-11(12)14(15,16)17/h3-6H,2,7-10H2,1H3,(H,18,23)
InChIKeyGUNCRVBMEANRFI-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.91
Rot. Bonds3

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

N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 2462700) has the molecular formula C14H18F3N3O2S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID2462700
Molecular FormulaC14H18F3N3O2S2
Molecular Weight381.45 g/mol
Exact Mass381.08
IUPAC NameN-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2S2/c1-2-18-13(23)19-7-9-20(10-8-19)24(21,22)12-6-4-3-5-11(12)14(15,16)17/h3-6H,2,7-10H2,1H3,(H,18,23)
InChIKeyGUNCRVBMEANRFI-UHFFFAOYSA-N
XLogP1.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.91
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

(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855
N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide
CID 9204189
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
(2S)-N-propyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493459
N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8749052
N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8770222
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4812279
(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4807248
(2-methylfuran-3-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8814511
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (CID 2462700) is N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is GUNCRVBMEANRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S2/c1-2-18-13(23)19-7-9-20(10-8-19)24(21,22)12-6-4-3-5-11(12)14(15,16)17/h3-6H,2,7-10H2,1H3,(H,18,23).
What are the key properties of N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide has a molecular weight of 381.45 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2462700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).