1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide

C12H13F2N3S — CID 134368129

IUPAC1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide
SMILESNNC(=S)N1CC2CC2(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H13F2N3S/c13-9-1-7(2-10(14)3-9)12-4-8(12)5-17(6-12)11(18)16-15/h1-3,8H,4-6,15H2,(H,16,18)
InChIKeyBHBJDLLQKGGNCY-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.29
Rot. Bonds1

About 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide

1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide (PubChem CID 134368129) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide
PubChem CID134368129
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide
SMILESNNC(=S)N1CC2CC2(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H13F2N3S/c13-9-1-7(2-10(14)3-9)12-4-8(12)5-17(6-12)11(18)16-15/h1-3,8H,4-6,15H2,(H,16,18)
InChIKeyBHBJDLLQKGGNCY-UHFFFAOYSA-N
XLogP1.29
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide?
The IUPAC name of 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide (CID 134368129) is 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide is NNC(=S)N1CC2CC2(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide?
The InChIKey is BHBJDLLQKGGNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c13-9-1-7(2-10(14)3-9)12-4-8(12)5-17(6-12)11(18)16-15/h1-3,8H,4-6,15H2,(H,16,18).
What are the key properties of 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide?
1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide has a molecular weight of 269.32 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothiohydrazide is sourced from PubChem (CID 134368129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).