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

C21H21F3N4O4S — CID 2899007

IUPAC4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-2-32-16-6-3-14(4-7-16)19(29)25-20(33)27-11-9-26(10-12-27)17-8-5-15(21(22,23)24)13-18(17)28(30)31/h3-8,13H,2,9-12H2,1H3,(H,25,29,33)
InChIKeyGZUMEDJKIVUXAI-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.85
Rot. Bonds5

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

4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (PubChem CID 2899007) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
PubChem CID2899007
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-2-32-16-6-3-14(4-7-16)19(29)25-20(33)27-11-9-26(10-12-27)17-8-5-15(21(22,23)24)13-18(17)28(30)31/h3-8,13H,2,9-12H2,1H3,(H,25,29,33)
InChIKeyGZUMEDJKIVUXAI-UHFFFAOYSA-N
XLogP3.85
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The IUPAC name of 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (CID 2899007) is 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The InChIKey is GZUMEDJKIVUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-2-32-16-6-3-14(4-7-16)19(29)25-20(33)27-11-9-26(10-12-27)17-8-5-15(21(22,23)24)13-18(17)28(30)31/h3-8,13H,2,9-12H2,1H3,(H,25,29,33).
What are the key properties of 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide has a molecular weight of 482.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2899007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).