3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide

C11H13N3O2S — CID 89295759

IUPAC3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide
SMILESCN(NC(=O)CC(N)=O)C(=S)c1ccccc1
InChIInChI=1S/C11H13N3O2S/c1-14(13-10(16)7-9(12)15)11(17)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,15)(H,13,16)
InChIKeyOVRUHNQWJFNHEL-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.20
Rot. Bonds3

About 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide

3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide (PubChem CID 89295759) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide
PubChem CID89295759
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide
SMILESCN(NC(=O)CC(N)=O)C(=S)c1ccccc1
InChIInChI=1S/C11H13N3O2S/c1-14(13-10(16)7-9(12)15)11(17)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,15)(H,13,16)
InChIKeyOVRUHNQWJFNHEL-UHFFFAOYSA-N
XLogP0.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide?
The IUPAC name of 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide (CID 89295759) is 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide.
What is the SMILES notation for 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide?
The canonical SMILES for 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide is CN(NC(=O)CC(N)=O)C(=S)c1ccccc1.
What is the InChIKey of 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide?
The InChIKey is OVRUHNQWJFNHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-14(13-10(16)7-9(12)15)11(17)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,15)(H,13,16).
What are the key properties of 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide?
3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide has a molecular weight of 251.31 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide is sourced from PubChem (CID 89295759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).