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

C14H18N2O3S — CID 107772111

IUPAC2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
SMILESCC(O)C(C)SCc1oc2ccccc2c1C(=O)NN
InChIInChI=1S/C14H18N2O3S/c1-8(17)9(2)20-7-12-13(14(18)16-15)10-5-3-4-6-11(10)19-12/h3-6,8-9,17H,7,15H2,1-2H3,(H,16,18)
InChIKeyYDCZKKSTPTXDDY-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.04
Rot. Bonds5

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

2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide (PubChem CID 107772111) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
PubChem CID107772111
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
SMILESCC(O)C(C)SCc1oc2ccccc2c1C(=O)NN
InChIInChI=1S/C14H18N2O3S/c1-8(17)9(2)20-7-12-13(14(18)16-15)10-5-3-4-6-11(10)19-12/h3-6,8-9,17H,7,15H2,1-2H3,(H,16,18)
InChIKeyYDCZKKSTPTXDDY-UHFFFAOYSA-N
XLogP2.04
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(propan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide
CID 55214865
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-[(dipropylamino)methyl]-1-benzofuran-3-carbohydrazide
CID 63569026
2-(ethoxymethyl)-1-benzofuran-3-carbohydrazide
CID 55213785
2-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-benzofuran-3-carbohydrazide
CID 63726386
anthracene-9,10-dicarbohydrazide
CID 139611931
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
2-[(2-cyanopyrrol-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 114655488

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide (CID 107772111) is 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide is CC(O)C(C)SCc1oc2ccccc2c1C(=O)NN.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
The InChIKey is YDCZKKSTPTXDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-8(17)9(2)20-7-12-13(14(18)16-15)10-5-3-4-6-11(10)19-12/h3-6,8-9,17H,7,15H2,1-2H3,(H,16,18).
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide?
2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide has a molecular weight of 294.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanylmethyl)-1-benzofuran-3-carbohydrazide is sourced from PubChem (CID 107772111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).