3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

C13H16N2O2S — CID 63581746

IUPAC3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESCCCSCc1c(C(=O)NN)oc2ccccc12
InChIInChI=1S/C13H16N2O2S/c1-2-7-18-8-10-9-5-3-4-6-11(9)17-12(10)13(16)15-14/h3-6H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyCKNRDKVGMMMCOF-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.68
Rot. Bonds5

About 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (PubChem CID 63581746) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
PubChem CID63581746
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESCCCSCc1c(C(=O)NN)oc2ccccc12
InChIInChI=1S/C13H16N2O2S/c1-2-7-18-8-10-9-5-3-4-6-11(9)17-12(10)13(16)15-14/h3-6H,2,7-8,14H2,1H3,(H,15,16)
InChIKeyCKNRDKVGMMMCOF-UHFFFAOYSA-N
XLogP2.68
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63580272
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 63581845
3-[[methyl(2-methylbutan-2-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63959061
3-[[butan-2-yl(methyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63574192
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
N'-benzoyl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 8881063
3-[[methyl(oxolan-3-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 82735781
N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2451090
3-[[bis(prop-2-enyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63571784
3-[(4-methylpyrazol-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63578332
3-[(2-methylimidazol-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63573735

Frequently Asked Questions

What is the IUPAC name of 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (CID 63581746) is 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is CCCSCc1c(C(=O)NN)oc2ccccc12.
What is the InChIKey of 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is CKNRDKVGMMMCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-7-18-8-10-9-5-3-4-6-11(9)17-12(10)13(16)15-14/h3-6H,2,7-8,14H2,1H3,(H,15,16).
What are the key properties of 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 264.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 63581746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).