2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide

C17H23NO2S2 — CID 139226220

IUPAC2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide
SMILESCSC(SC)=C(C(=O)Nc1cccc(C)c1C)C(=O)C(C)C
InChIInChI=1S/C17H23NO2S2/c1-10(2)15(19)14(17(21-5)22-6)16(20)18-13-9-7-8-11(3)12(13)4/h7-10H,1-6H3,(H,18,20)
InChIKeyJDLHPXYBOAICAD-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.40
Rot. Bonds6

About 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide

2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide (PubChem CID 139226220) has the molecular formula C17H23NO2S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide
PubChem CID139226220
Molecular FormulaC17H23NO2S2
Molecular Weight337.51 g/mol
Exact Mass337.12
IUPAC Name2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide
SMILESCSC(SC)=C(C(=O)Nc1cccc(C)c1C)C(=O)C(C)C
InChIInChI=1S/C17H23NO2S2/c1-10(2)15(19)14(17(21-5)22-6)16(20)18-13-9-7-8-11(3)12(13)4/h7-10H,1-6H3,(H,18,20)
InChIKeyJDLHPXYBOAICAD-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.40
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'}

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Related Compounds

2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)-2-sulfanylideneacetamide
CID 3596672
N'-(2,3-dimethylphenyl)-N-[(2S)-2-hydroxypropyl]oxamide
CID 2223011
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
N'-(2,6-diethylphenyl)-N-(2,3-dimethylphenyl)oxamide
CID 108511380
N-(2,3-dimethylphenyl)-2-(2-methylpropylamino)acetamide
CID 108993242
N-(2,3-dimethylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 977709
N-(2-butan-2-ylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515395
N-(2,3-dimethylphenyl)-N'-pyrimidin-2-yloxamide
CID 44996588
N'-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)oxamide
CID 44995875
S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate
CID 23765487
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide (CID 139226220) is 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide is CSC(SC)=C(C(=O)Nc1cccc(C)c1C)C(=O)C(C)C.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide?
The InChIKey is JDLHPXYBOAICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S2/c1-10(2)15(19)14(17(21-5)22-6)16(20)18-13-9-7-8-11(3)12(13)4/h7-10H,1-6H3,(H,18,20).
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide?
2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide has a molecular weight of 337.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-N-(2,3-dimethylphenyl)-4-methyl-3-oxopentanamide is sourced from PubChem (CID 139226220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).