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

C18H16Cl2F3N3S — CID 19654664

IUPAC4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H16Cl2F3N3S/c19-15-5-4-14(11-16(15)20)25-6-8-26(9-7-25)17(27)24-13-3-1-2-12(10-13)18(21,22)23/h1-5,10-11H,6-9H2,(H,24,27)
InChIKeyGXBGZBZQKIXEJT-UHFFFAOYSA-N
MW434.31 g/mol
LogP5.53
Rot. Bonds2

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

4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 19654664) has the molecular formula C18H16Cl2F3N3S and a molecular weight of 434.31 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID19654664
Molecular FormulaC18H16Cl2F3N3S
Molecular Weight434.31 g/mol
Exact Mass433.04
IUPAC Name4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H16Cl2F3N3S/c19-15-5-4-14(11-16(15)20)25-6-8-26(9-7-25)17(27)24-13-3-1-2-12(10-13)18(21,22)23/h1-5,10-11H,6-9H2,(H,24,27)
InChIKeyGXBGZBZQKIXEJT-UHFFFAOYSA-N
XLogP5.53
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.31
LogP ≤ 55.53
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-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 19654639
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 19654664) is 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is GXBGZBZQKIXEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3S/c19-15-5-4-14(11-16(15)20)25-6-8-26(9-7-25)17(27)24-13-3-1-2-12(10-13)18(21,22)23/h1-5,10-11H,6-9H2,(H,24,27).
What are the key properties of 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 434.31 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19654664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).