N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

C15H20F3N3O2S2 — CID 2460832

IUPACN-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3N3O2S2/c1-11(2)19-14(24)20-6-8-21(9-7-20)25(22,23)13-5-3-4-12(10-13)15(16,17)18/h3-5,10-11H,6-9H2,1-2H3,(H,19,24)
InChIKeyYXVRGBUHSOBVHY-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.29
Rot. Bonds3

About N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 2460832) has the molecular formula C15H20F3N3O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID2460832
Molecular FormulaC15H20F3N3O2S2
Molecular Weight395.47 g/mol
Exact Mass395.09
IUPAC NameN-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3N3O2S2/c1-11(2)19-14(24)20-6-8-21(9-7-20)25(22,23)13-5-3-4-12(10-13)15(16,17)18/h3-5,10-11H,6-9H2,1-2H3,(H,19,24)
InChIKeyYXVRGBUHSOBVHY-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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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (CID 2460832) is N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is YXVRGBUHSOBVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S2/c1-11(2)19-14(24)20-6-8-21(9-7-20)25(22,23)13-5-3-4-12(10-13)15(16,17)18/h3-5,10-11H,6-9H2,1-2H3,(H,19,24).
What are the key properties of N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
N-propan-2-yl-4-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2460832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).