2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

C19H16F4N4O3S — CID 2898617

IUPAC2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1F
InChIInChI=1S/C19H16F4N4O3S/c20-14-4-2-1-3-13(14)17(28)24-18(31)26-9-7-25(8-10-26)15-6-5-12(19(21,22)23)11-16(15)27(29)30/h1-6,11H,7-10H2,(H,24,28,31)
InChIKeyZJPKAIRXWMNJOX-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.59
Rot. Bonds3

About 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (PubChem CID 2898617) has the molecular formula C19H16F4N4O3S and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
PubChem CID2898617
Molecular FormulaC19H16F4N4O3S
Molecular Weight456.42 g/mol
Exact Mass456.09
IUPAC Name2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1F
InChIInChI=1S/C19H16F4N4O3S/c20-14-4-2-1-3-13(14)17(28)24-18(31)26-9-7-25(8-10-26)15-6-5-12(19(21,22)23)11-16(15)27(29)30/h1-6,11H,7-10H2,(H,24,28,31)
InChIKeyZJPKAIRXWMNJOX-UHFFFAOYSA-N
XLogP3.59
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2952202
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6080314
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 24546026
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6151889
N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 53257196
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (CID 2898617) is 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The InChIKey is ZJPKAIRXWMNJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O3S/c20-14-4-2-1-3-13(14)17(28)24-18(31)26-9-7-25(8-10-26)15-6-5-12(19(21,22)23)11-16(15)27(29)30/h1-6,11H,7-10H2,(H,24,28,31).
What are the key properties of 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide has a molecular weight of 456.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2898617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).