(2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

C19H20F3N3OS — CID 8600381

IUPAC(2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(OC(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H20F3N3OS/c1-24-11-12-25(17(13-24)14-5-3-2-4-6-14)18(27)23-15-7-9-16(10-8-15)26-19(20,21)22/h2-10,17H,11-13H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeyWUZRNKFKJBEPKD-QGZVFWFLSA-N
MW395.45 g/mol
LogP4.27
Rot. Bonds3

About (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

(2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (PubChem CID 8600381) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
PubChem CID8600381
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name(2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(OC(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H20F3N3OS/c1-24-11-12-25(17(13-24)14-5-3-2-4-6-14)18(27)23-15-7-9-16(10-8-15)26-19(20,21)22/h2-10,17H,11-13H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeyWUZRNKFKJBEPKD-QGZVFWFLSA-N
XLogP4.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.27
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

(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9237779
(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
CID 98786040
4-methyl-N-(4-methylphenyl)-2-phenylpiperazine-1-carboxamide
CID 24612409
(2S)-4-methyl-2-phenyl-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 51945996
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 95140593
4-methyl-2-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 42934686
(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284295
(2S)-N-[3-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 51952919
(4-methoxyphenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332417
4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 37332906
4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 37332907

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The IUPAC name of (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (CID 8600381) is (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc(OC(F)(F)F)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The InChIKey is WUZRNKFKJBEPKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20F3N3OS/c1-24-11-12-25(17(13-24)14-5-3-2-4-6-14)18(27)23-15-7-9-16(10-8-15)26-19(20,21)22/h2-10,17H,11-13H2,1H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
(2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide has a molecular weight of 395.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8600381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).