4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C20H19F6N3S — CID 5260669

IUPAC4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6N3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)27-18(30)29-8-6-28(7-9-29)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,27,30)
InChIKeyUEVOGIYBBNKITJ-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.24
Rot. Bonds3

About 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 5260669) has the molecular formula C20H19F6N3S and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID5260669
Molecular FormulaC20H19F6N3S
Molecular Weight447.45 g/mol
Exact Mass447.12
IUPAC Name4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6N3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)27-18(30)29-8-6-28(7-9-29)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,27,30)
InChIKeyUEVOGIYBBNKITJ-UHFFFAOYSA-N
XLogP5.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 127057311
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 5260669) is 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is UEVOGIYBBNKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)27-18(30)29-8-6-28(7-9-29)13-14-4-2-1-3-5-14/h1-5,10-12H,6-9,13H2,(H,27,30).
What are the key properties of 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 447.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 5260669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).