N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide

C13H11BrN2O2S — CID 12969331

IUPACN'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NNC(=O)c2ccccc2)cc1Br
InChIInChI=1S/C13H11BrN2O2S/c1-8-10(14)7-11(19-8)13(18)16-15-12(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,17)(H,16,18)
InChIKeyHKWJAQPWQSLIQV-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.89
Rot. Bonds2

About N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide

N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide (PubChem CID 12969331) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide
PubChem CID12969331
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC NameN'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NNC(=O)c2ccccc2)cc1Br
InChIInChI=1S/C13H11BrN2O2S/c1-8-10(14)7-11(19-8)13(18)16-15-12(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,17)(H,16,18)
InChIKeyHKWJAQPWQSLIQV-UHFFFAOYSA-N
XLogP2.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide?
The IUPAC name of N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide (CID 12969331) is N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide.
What is the SMILES notation for N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide?
The canonical SMILES for N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide is Cc1sc(C(=O)NNC(=O)c2ccccc2)cc1Br.
What is the InChIKey of N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide?
The InChIKey is HKWJAQPWQSLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-8-10(14)7-11(19-8)13(18)16-15-12(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,17)(H,16,18).
What are the key properties of N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide?
N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide has a molecular weight of 339.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-4-bromo-5-methylthiophene-2-carbohydrazide is sourced from PubChem (CID 12969331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).