(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide

C21H18ClF3N4O3S — CID 6080314

IUPAC(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18ClF3N4O3S/c22-16-5-1-14(2-6-16)3-8-19(30)26-20(33)28-11-9-27(10-12-28)17-7-4-15(21(23,24)25)13-18(17)29(31)32/h1-8,13H,9-12H2,(H,26,30,33)/b8-3+
InChIKeyHAFZNQIHERVGFB-FPYGCLRLSA-N
MW498.91 g/mol
LogP4.50
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide (PubChem CID 6080314) has the molecular formula C21H18ClF3N4O3S and a molecular weight of 498.91 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
PubChem CID6080314
Molecular FormulaC21H18ClF3N4O3S
Molecular Weight498.91 g/mol
Exact Mass498.07
IUPAC Name(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18ClF3N4O3S/c22-16-5-1-14(2-6-16)3-8-19(30)26-20(33)28-11-9-27(10-12-28)17-7-4-15(21(23,24)25)13-18(17)29(31)32/h1-8,13H,9-12H2,(H,26,30,33)/b8-3+
InChIKeyHAFZNQIHERVGFB-FPYGCLRLSA-N
XLogP4.50
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6151889
(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17102891
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 46556428
N-(4-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 2795947
2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2952202
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
1-(4-chlorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4239098
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide (CID 6080314) is (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide?
The InChIKey is HAFZNQIHERVGFB-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3S/c22-16-5-1-14(2-6-16)3-8-19(30)26-20(33)28-11-9-27(10-12-28)17-7-4-15(21(23,24)25)13-18(17)29(31)32/h1-8,13H,9-12H2,(H,26,30,33)/b8-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide has a molecular weight of 498.91 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide is sourced from PubChem (CID 6080314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).