4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide

C13H13BrN2O2S — CID 80733439

IUPAC4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1COc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O2S/c1-8-9(5-12(19-8)13(17)16-15)7-18-11-4-2-3-10(14)6-11/h2-6H,7,15H2,1H3,(H,16,17)
InChIKeyVXZUXLAVYCXNIL-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.00
Rot. Bonds4

About 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide

4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide (PubChem CID 80733439) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide.

Molecular Properties

Compound Name4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
PubChem CID80733439
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1COc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O2S/c1-8-9(5-12(19-8)13(17)16-15)7-18-11-4-2-3-10(14)6-11/h2-6H,7,15H2,1H3,(H,16,17)
InChIKeyVXZUXLAVYCXNIL-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-hydroxyethyl)phenoxy]methyl]-5-methylthiophene-2-carbohydrazide
CID 107710081
4-[(2-fluorophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
CID 80733698
4-[(2-cyanophenoxy)methyl]-5-methylthiophene-2-carbohydrazide
CID 80734004
4-[(3-bromophenoxy)methyl]benzohydrazide
CID 63575146
5-methyl-4-(propan-2-yloxymethyl)thiophene-2-carbohydrazide
CID 80734538
5-[(3-bromophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63576178
6-[(3-bromophenoxy)methyl]pyridine-2-carbohydrazide
CID 106908833
5-methyl-4-(pyridin-3-yloxymethyl)thiophene-2-carboxylic acid
CID 80730982
5-methyl-4-(oxetan-3-yloxymethyl)thiophene-2-carbohydrazide
CID 102608464
4-ethyl-5-methyl-N-(2-phenoxyethyl)thiophene-2-carboxamide
CID 32933112
4-[(3,5-dimethylcyclohexyl)oxymethyl]-5-methylthiophene-2-carbohydrazide
CID 80733862
ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263587

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
The IUPAC name of 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide (CID 80733439) is 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide.
What is the SMILES notation for 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
The canonical SMILES for 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide is Cc1sc(C(=O)NN)cc1COc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
The InChIKey is VXZUXLAVYCXNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-8-9(5-12(19-8)13(17)16-15)7-18-11-4-2-3-10(14)6-11/h2-6H,7,15H2,1H3,(H,16,17).
What are the key properties of 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide?
4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide has a molecular weight of 341.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenoxy)methyl]-5-methylthiophene-2-carbohydrazide is sourced from PubChem (CID 80733439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).