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

C18H24F3N3S — CID 1429129

IUPACN-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1
InChIInChI=1S/C18H24F3N3S/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,22,25)
InChIKeyCXYWYPGHWJZAQV-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.03
Rot. Bonds2

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

N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1429129) has the molecular formula C18H24F3N3S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1429129
Molecular FormulaC18H24F3N3S
Molecular Weight371.47 g/mol
Exact Mass371.16
IUPAC NameN-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1
InChIInChI=1S/C18H24F3N3S/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,22,25)
InChIKeyCXYWYPGHWJZAQV-UHFFFAOYSA-N
XLogP4.03
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.03
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

N-cyclopentyl-4-phenylpiperazine-1-carbothioamide
CID 892113
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
(2S)-N-(cyclopentylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459953
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
N-quinazolin-4-yl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 53257102
1-cyclooctyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7441354
N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 34399274

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1429129) is N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1.
What is the InChIKey of N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is CXYWYPGHWJZAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3S/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,22,25).
What are the key properties of N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 371.47 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1429129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).