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

C20H22F3N3OS — CID 17377822

IUPACN-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3OS/c1-2-27-18-8-6-16(7-9-18)24-19(28)26-12-10-25(11-13-26)17-5-3-4-15(14-17)20(21,22)23/h3-9,14H,2,10-13H2,1H3,(H,24,28)
InChIKeyZGIONYNBBHMUPP-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.62
Rot. Bonds4

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

N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 17377822) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID17377822
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC NameN-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3OS/c1-2-27-18-8-6-16(7-9-18)24-19(28)26-12-10-25(11-13-26)17-5-3-4-15(14-17)20(21,22)23/h3-9,14H,2,10-13H2,1H3,(H,24,28)
InChIKeyZGIONYNBBHMUPP-UHFFFAOYSA-N
XLogP4.62
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.62
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-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667
N-(4-butoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3229501
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
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
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798439
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]acetamide
CID 18559038

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 17377822) is N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is ZGIONYNBBHMUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-2-27-18-8-6-16(7-9-18)24-19(28)26-12-10-25(11-13-26)17-5-3-4-15(14-17)20(21,22)23/h3-9,14H,2,10-13H2,1H3,(H,24,28).
What are the key properties of N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 409.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 17377822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).