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

C13H16N2O2S — CID 55214865

IUPAC2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
SMILESCC(C)SCc1oc2ccccc2c1C(=O)NN
InChIInChI=1S/C13H16N2O2S/c1-8(2)18-7-11-12(13(16)15-14)9-5-3-4-6-10(9)17-11/h3-6,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyAQMYPGUJFRORNO-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.68
Rot. Bonds4

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

2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide (PubChem CID 55214865) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
PubChem CID55214865
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
SMILESCC(C)SCc1oc2ccccc2c1C(=O)NN
InChIInChI=1S/C13H16N2O2S/c1-8(2)18-7-11-12(13(16)15-14)9-5-3-4-6-10(9)17-11/h3-6,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyAQMYPGUJFRORNO-UHFFFAOYSA-N
XLogP2.68
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
CID 107772111
2-[[methyl(2-methylpropyl)amino]methyl]-1-benzofuran-3-carbohydrazide
CID 63574025
2-[[ethyl(propan-2-yl)amino]methyl]-1-benzofuran-3-carbohydrazide
CID 63571943
2-(ethoxymethyl)-1-benzofuran-3-carbohydrazide
CID 55213785
2-[(dipropylamino)methyl]-1-benzofuran-3-carbohydrazide
CID 63569026
2-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-benzofuran-3-carbohydrazide
CID 63726386
2-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carbohydrazide
CID 55212248
2-(piperidin-1-ylmethyl)-1-benzofuran-3-carbohydrazide
CID 63569906
2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1-benzofuran-3-carbohydrazide
CID 63572591
2-[[bis(prop-2-enyl)amino]methyl]-1-benzofuran-3-carbohydrazide
CID 63572917
anthracene-9,10-dicarbohydrazide
CID 139611931
2-[[cyclopropylmethyl(ethyl)amino]methyl]-1-benzofuran-3-carbohydrazide
CID 63938947

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide (CID 55214865) is 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide is CC(C)SCc1oc2ccccc2c1C(=O)NN.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
The InChIKey is AQMYPGUJFRORNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8(2)18-7-11-12(13(16)15-14)9-5-3-4-6-10(9)17-11/h3-6,8H,7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide has a molecular weight of 264.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide is sourced from PubChem (CID 55214865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).