4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C20H22F3N3S — CID 19655090

IUPAC4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C20H22F3N3S/c1-14-6-5-9-18(15(14)2)25-10-12-26(13-11-25)19(27)24-17-8-4-3-7-16(17)20(21,22)23/h3-9H,10-13H2,1-2H3,(H,24,27)
InChIKeyHUQYAWBYHJVVRC-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.84
Rot. Bonds2

About 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 19655090) has the molecular formula C20H22F3N3S and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID19655090
Molecular FormulaC20H22F3N3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C20H22F3N3S/c1-14-6-5-9-18(15(14)2)25-10-12-26(13-11-25)19(27)24-17-8-4-3-7-16(17)20(21,22)23/h3-9H,10-13H2,1-2H3,(H,24,27)
InChIKeyHUQYAWBYHJVVRC-UHFFFAOYSA-N
XLogP4.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.84
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-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;1-fluoro-2-methylbenzene
CID 144750411
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 19655090) is 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1cccc(N2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is HUQYAWBYHJVVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3S/c1-14-6-5-9-18(15(14)2)25-10-12-26(13-11-25)19(27)24-17-8-4-3-7-16(17)20(21,22)23/h3-9H,10-13H2,1-2H3,(H,24,27).
What are the key properties of 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 393.48 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19655090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).