N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide

C15H20N2O4S — CID 108949205

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
SMILESCc1cccc(NC(=O)CC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20N2O4S/c1-11-4-3-5-12(8-11)16-14(18)9-15(19)17(2)13-6-7-22(20,21)10-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,16,18)
InChIKeyNNOOEPBALDVKOV-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.97
Rot. Bonds4

About N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide (PubChem CID 108949205) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
PubChem CID108949205
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
SMILESCc1cccc(NC(=O)CC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20N2O4S/c1-11-4-3-5-12(8-11)16-14(18)9-15(19)17(2)13-6-7-22(20,21)10-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,16,18)
InChIKeyNNOOEPBALDVKOV-UHFFFAOYSA-N
XLogP0.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
CID 108949272
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949225
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide (CID 108949205) is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide is Cc1cccc(NC(=O)CC(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide?
The InChIKey is NNOOEPBALDVKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11-4-3-5-12(8-11)16-14(18)9-15(19)17(2)13-6-7-22(20,21)10-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,16,18).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide?
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide has a molecular weight of 324.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide is sourced from PubChem (CID 108949205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).