4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

C25H24F3N3OS — CID 4576253

IUPAC4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H24F3N3OS/c26-25(27,28)32-22-13-11-21(12-14-22)29-24(33)31-17-15-30(16-18-31)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,29,33)
InChIKeyNHUSTCBMMLGGKJ-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.69
Rot. Bonds5

About 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (PubChem CID 4576253) has the molecular formula C25H24F3N3OS and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
PubChem CID4576253
Molecular FormulaC25H24F3N3OS
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H24F3N3OS/c26-25(27,28)32-22-13-11-21(12-14-22)29-24(33)31-17-15-30(16-18-31)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,29,33)
InChIKeyNHUSTCBMMLGGKJ-UHFFFAOYSA-N
XLogP5.69
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.69
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-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2822264
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide
CID 171291188
N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide;dihydrochloride
CID 171291189
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 4986062

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (CID 4576253) is 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is FC(F)(F)Oc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The InChIKey is NHUSTCBMMLGGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3OS/c26-25(27,28)32-22-13-11-21(12-14-22)29-24(33)31-17-15-30(16-18-31)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,29,33).
What are the key properties of 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide has a molecular weight of 471.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 4576253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).