4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide

C12H14F3N5O2S — CID 159691531

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide
SMILESNNC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14F3N5O2S/c13-12(14,15)8-1-2-9(10(7-8)20(21)22)18-3-5-19(6-4-18)11(23)17-16/h1-2,7H,3-6,16H2,(H,17,23)
InChIKeyMWMANCMIIVKHCC-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.48
Rot. Bonds2

About 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide

4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide (PubChem CID 159691531) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide
PubChem CID159691531
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide
SMILESNNC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14F3N5O2S/c13-12(14,15)8-1-2-9(10(7-8)20(21)22)18-3-5-19(6-4-18)11(23)17-16/h1-2,7H,3-6,16H2,(H,17,23)
InChIKeyMWMANCMIIVKHCC-UHFFFAOYSA-N
XLogP1.48
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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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Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide (CID 159691531) is 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide is NNC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide?
The InChIKey is MWMANCMIIVKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c13-12(14,15)8-1-2-9(10(7-8)20(21)22)18-3-5-19(6-4-18)11(23)17-16/h1-2,7H,3-6,16H2,(H,17,23).
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide?
4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide has a molecular weight of 349.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothiohydrazide is sourced from PubChem (CID 159691531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).