4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C18H18F3N3OS — CID 17312667

IUPAC4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESOc1cccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)13-4-6-14(7-5-13)22-17(26)24-10-8-23(9-11-24)15-2-1-3-16(25)12-15/h1-7,12,25H,8-11H2,(H,22,26)
InChIKeyQFDFNEXBLAFNER-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.93
Rot. Bonds2

About 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 17312667) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID17312667
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESOc1cccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)13-4-6-14(7-5-13)22-17(26)24-10-8-23(9-11-24)15-2-1-3-16(25)12-15/h1-7,12,25H,8-11H2,(H,22,26)
InChIKeyQFDFNEXBLAFNER-UHFFFAOYSA-N
XLogP3.93
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
4-(6-oxo-1H-pyridin-2-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 166751626
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
4-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312809
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 17312667) is 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Oc1cccc(N2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is QFDFNEXBLAFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c19-18(20,21)13-4-6-14(7-5-13)22-17(26)24-10-8-23(9-11-24)15-2-1-3-16(25)12-15/h1-7,12,25H,8-11H2,(H,22,26).
What are the key properties of 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 381.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 17312667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).