3-bromo-N'-heptanoylthiophene-2-carbohydrazide

C12H17BrN2O2S — CID 25226523

IUPAC3-bromo-N'-heptanoylthiophene-2-carbohydrazide
SMILESCCCCCCC(=O)NNC(=O)c1sccc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-2-3-4-5-6-10(16)14-15-12(17)11-9(13)7-8-18-11/h7-8H,2-6H2,1H3,(H,14,16)(H,15,17)
InChIKeyDHQMUDVOXNGXDD-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.24
Rot. Bonds6

About 3-bromo-N'-heptanoylthiophene-2-carbohydrazide

3-bromo-N'-heptanoylthiophene-2-carbohydrazide (PubChem CID 25226523) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-bromo-N'-heptanoylthiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-bromo-N'-heptanoylthiophene-2-carbohydrazide
PubChem CID25226523
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-bromo-N'-heptanoylthiophene-2-carbohydrazide
SMILESCCCCCCC(=O)NNC(=O)c1sccc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-2-3-4-5-6-10(16)14-15-12(17)11-9(13)7-8-18-11/h7-8H,2-6H2,1H3,(H,14,16)(H,15,17)
InChIKeyDHQMUDVOXNGXDD-UHFFFAOYSA-N
XLogP3.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-heptanoylthiophene-2-carbohydrazide?
The IUPAC name of 3-bromo-N'-heptanoylthiophene-2-carbohydrazide (CID 25226523) is 3-bromo-N'-heptanoylthiophene-2-carbohydrazide.
What is the SMILES notation for 3-bromo-N'-heptanoylthiophene-2-carbohydrazide?
The canonical SMILES for 3-bromo-N'-heptanoylthiophene-2-carbohydrazide is CCCCCCC(=O)NNC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N'-heptanoylthiophene-2-carbohydrazide?
The InChIKey is DHQMUDVOXNGXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-2-3-4-5-6-10(16)14-15-12(17)11-9(13)7-8-18-11/h7-8H,2-6H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 3-bromo-N'-heptanoylthiophene-2-carbohydrazide?
3-bromo-N'-heptanoylthiophene-2-carbohydrazide has a molecular weight of 333.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-heptanoylthiophene-2-carbohydrazide is sourced from PubChem (CID 25226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).