3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

C14H18N2O2S — CID 63580272

IUPAC3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESCCC(C)SCc1c(C(=O)NN)oc2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-3-9(2)19-8-11-10-6-4-5-7-12(10)18-13(11)14(17)16-15/h4-7,9H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyHJQWADQJKJMFOA-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.07
Rot. Bonds5

About 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (PubChem CID 63580272) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
PubChem CID63580272
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESCCC(C)SCc1c(C(=O)NN)oc2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-3-9(2)19-8-11-10-6-4-5-7-12(10)18-13(11)14(17)16-15/h4-7,9H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyHJQWADQJKJMFOA-UHFFFAOYSA-N
XLogP3.07
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.07
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

3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63581746
3-[[butan-2-yl(methyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63574192
3-[[methyl(2-methylbutan-2-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63959061
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 63581845
2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
CID 55214865
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-[[bis(prop-2-enyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63571784
3-(methylsulfanylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 17406317
3-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63573735
3-[(4-methylpyrazol-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63578332

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (CID 63580272) is 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is CCC(C)SCc1c(C(=O)NN)oc2ccccc12.
What is the InChIKey of 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is HJQWADQJKJMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-9(2)19-8-11-10-6-4-5-7-12(10)18-13(11)14(17)16-15/h4-7,9H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 278.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 63580272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).