2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide

C13H15NO2S2 — CID 15686673

IUPAC2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide
SMILESCSC(SC)=C(C(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C13H15NO2S2/c1-9(15)11(13(17-2)18-3)12(16)14-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,16)
InChIKeyCPQVGHZPWOXSHH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.15
Rot. Bonds5

About 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide

2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide (PubChem CID 15686673) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide
PubChem CID15686673
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide
SMILESCSC(SC)=C(C(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C13H15NO2S2/c1-9(15)11(13(17-2)18-3)12(16)14-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,16)
InChIKeyCPQVGHZPWOXSHH-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-methoxy-2-methylsulfanyl-N-phenylbut-2-enamide
CID 21445131
cobalt;N-phenylacetamide
CID 158689050
N-phenylacetamide;toluene
CID 175205531
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
(Z)-2-methyl-3-(methylamino)-N-phenylbut-2-enamide
CID 70960210
N'-(3,5-dimethylphenyl)-N-phenyloxamide
CID 44996455
2-methylsulfanyl-N-phenyl-3-phenylsulfanylprop-2-enamide
CID 67544937
(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide
CID 88680256
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
N'-hydroxy-N-phenyloxamide
CID 5008441
2-anilino-N-phenylprop-2-enamide
CID 20522355
acetyl bromide;N-phenylacetamide
CID 175285562

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide (CID 15686673) is 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide is CSC(SC)=C(C(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide?
The InChIKey is CPQVGHZPWOXSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-9(15)11(13(17-2)18-3)12(16)14-10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,16).
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide?
2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide has a molecular weight of 281.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 15686673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).