3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

C13H12N4O2S — CID 107782845

IUPAC3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESNNC(=O)c1oc2ccccc2c1CSc1ncc[nH]1
InChIInChI=1S/C13H12N4O2S/c14-17-12(18)11-9(7-20-13-15-5-6-16-13)8-3-1-2-4-10(8)19-11/h1-6H,7,14H2,(H,15,16)(H,17,18)
InChIKeyQWIZCPYMXALYCV-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.05
Rot. Bonds4

About 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (PubChem CID 107782845) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
PubChem CID107782845
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESNNC(=O)c1oc2ccccc2c1CSc1ncc[nH]1
InChIInChI=1S/C13H12N4O2S/c14-17-12(18)11-9(7-20-13-15-5-6-16-13)8-3-1-2-4-10(8)19-11/h1-6H,7,14H2,(H,15,16)(H,17,18)
InChIKeyQWIZCPYMXALYCV-UHFFFAOYSA-N
XLogP2.05
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (CID 107782845) is 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is NNC(=O)c1oc2ccccc2c1CSc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is QWIZCPYMXALYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-17-12(18)11-9(7-20-13-15-5-6-16-13)8-3-1-2-4-10(8)19-11/h1-6H,7,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 288.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 107782845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).