N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

C14H18F3N3O2S2 — CID 2444064

IUPACN-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3N3O2S2/c1-2-18-13(23)19-6-8-20(9-7-19)24(21,22)12-5-3-4-11(10-12)14(15,16)17/h3-5,10H,2,6-9H2,1H3,(H,18,23)
InChIKeyIMVYVMQBZFZPGA-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.91
Rot. Bonds3

About N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 2444064) has the molecular formula C14H18F3N3O2S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID2444064
Molecular FormulaC14H18F3N3O2S2
Molecular Weight381.45 g/mol
Exact Mass381.08
IUPAC NameN-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3N3O2S2/c1-2-18-13(23)19-6-8-20(9-7-19)24(21,22)12-5-3-4-11(10-12)14(15,16)17/h3-5,10H,2,6-9H2,1H3,(H,18,23)
InChIKeyIMVYVMQBZFZPGA-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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (CID 2444064) is N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is IMVYVMQBZFZPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S2/c1-2-18-13(23)19-6-8-20(9-7-19)24(21,22)12-5-3-4-11(10-12)14(15,16)17/h3-5,10H,2,6-9H2,1H3,(H,18,23).
What are the key properties of N-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
N-ethyl-4-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2444064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).