3-oxo-N-phenylbutanethioamide

C10H11NOS — CID 11458211

IUPAC3-oxo-N-phenylbutanethioamide
SMILESCC(=O)CC(=S)Nc1ccccc1
InChIInChI=1S/C10H11NOS/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChIKeyVUSNAHINYXHHFZ-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.40
Rot. Bonds3

About 3-oxo-N-phenylbutanethioamide

3-oxo-N-phenylbutanethioamide (PubChem CID 11458211) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-oxo-N-phenylbutanethioamide.

Molecular Properties

Compound Name3-oxo-N-phenylbutanethioamide
PubChem CID11458211
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name3-oxo-N-phenylbutanethioamide
SMILESCC(=O)CC(=S)Nc1ccccc1
InChIInChI=1S/C10H11NOS/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChIKeyVUSNAHINYXHHFZ-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-phenylbutanethioamide?
The IUPAC name of 3-oxo-N-phenylbutanethioamide (CID 11458211) is 3-oxo-N-phenylbutanethioamide.
What is the SMILES notation for 3-oxo-N-phenylbutanethioamide?
The canonical SMILES for 3-oxo-N-phenylbutanethioamide is CC(=O)CC(=S)Nc1ccccc1.
What is the InChIKey of 3-oxo-N-phenylbutanethioamide?
The InChIKey is VUSNAHINYXHHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13).
What are the key properties of 3-oxo-N-phenylbutanethioamide?
3-oxo-N-phenylbutanethioamide has a molecular weight of 193.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-phenylbutanethioamide is sourced from PubChem (CID 11458211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).