N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C25H24F3N3OS — CID 3856501

IUPACN-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H24F3N3OS/c1-32-23-11-10-19(18-6-3-2-4-7-18)16-22(23)29-24(33)31-14-12-30(13-15-31)21-9-5-8-20(17-21)25(26,27)28/h2-11,16-17H,12-15H2,1H3,(H,29,33)
InChIKeyRUBZVYCWQALQEK-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.90
Rot. Bonds4

About N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 3856501) has the molecular formula C25H24F3N3OS and a molecular weight of 471.55 g/mol. Its IUPAC name is N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID3856501
Molecular FormulaC25H24F3N3OS
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC NameN-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H24F3N3OS/c1-32-23-11-10-19(18-6-3-2-4-7-18)16-22(23)29-24(33)31-14-12-30(13-15-31)21-9-5-8-20(17-21)25(26,27)28/h2-11,16-17H,12-15H2,1H3,(H,29,33)
InChIKeyRUBZVYCWQALQEK-UHFFFAOYSA-N
XLogP5.90
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.90
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

N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-(6-methoxy-1H-benzimidazol-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 134429288
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 53257102
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 3856501) is N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is COc1ccc(-c2ccccc2)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is RUBZVYCWQALQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3OS/c1-32-23-11-10-19(18-6-3-2-4-7-18)16-22(23)29-24(33)31-14-12-30(13-15-31)21-9-5-8-20(17-21)25(26,27)28/h2-11,16-17H,12-15H2,1H3,(H,29,33).
What are the key properties of N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 471.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 3856501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).