3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

C21H21F3N4O5S — CID 2898415

IUPAC3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H21F3N4O5S/c1-32-15-9-13(10-16(12-15)33-2)19(29)25-20(34)27-7-5-26(6-8-27)17-4-3-14(21(22,23)24)11-18(17)28(30)31/h3-4,9-12H,5-8H2,1-2H3,(H,25,29,34)
InChIKeyIPMHMZACBVMMRO-UHFFFAOYSA-N
MW498.48 g/mol
LogP3.47
Rot. Bonds5

About 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (PubChem CID 2898415) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
PubChem CID2898415
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H21F3N4O5S/c1-32-15-9-13(10-16(12-15)33-2)19(29)25-20(34)27-7-5-26(6-8-27)17-4-3-14(21(22,23)24)11-18(17)28(30)31/h3-4,9-12H,5-8H2,1-2H3,(H,25,29,34)
InChIKeyIPMHMZACBVMMRO-UHFFFAOYSA-N
XLogP3.47
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (CID 2898415) is 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The InChIKey is IPMHMZACBVMMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-32-15-9-13(10-16(12-15)33-2)19(29)25-20(34)27-7-5-26(6-8-27)17-4-3-14(21(22,23)24)11-18(17)28(30)31/h3-4,9-12H,5-8H2,1-2H3,(H,25,29,34).
What are the key properties of 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide has a molecular weight of 498.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2898415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).