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

C26H23F6N3S — CID 4671158

IUPAC4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23F6N3S/c27-25(28,29)20-15-21(26(30,31)32)17-22(16-20)33-24(36)35-13-11-34(12-14-35)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23H,11-14H2,(H,33,36)
InChIKeyFPUWRZVXZZTLJU-UHFFFAOYSA-N
MW523.55 g/mol
LogP6.83
Rot. Bonds4

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

4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 4671158) has the molecular formula C26H23F6N3S and a molecular weight of 523.55 g/mol. Its IUPAC name is 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID4671158
Molecular FormulaC26H23F6N3S
Molecular Weight523.55 g/mol
Exact Mass523.15
IUPAC Name4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23F6N3S/c27-25(28,29)20-15-21(26(30,31)32)17-22(16-20)33-24(36)35-13-11-34(12-14-35)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23H,11-14H2,(H,33,36)
InChIKeyFPUWRZVXZZTLJU-UHFFFAOYSA-N
XLogP6.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 56.83
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

4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 127057311
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 4986062
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 4671158) is 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is FPUWRZVXZZTLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3S/c27-25(28,29)20-15-21(26(30,31)32)17-22(16-20)33-24(36)35-13-11-34(12-14-35)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23H,11-14H2,(H,33,36).
What are the key properties of 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 523.55 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 4671158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).