N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide

C15H20N2O4S — CID 108949072

IUPACN'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H20N2O4S/c1-10-3-4-13(11(2)7-10)17-15(19)8-14(18)16-12-5-6-22(20,21)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyQMNWNOMYVQFYMV-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.94
Rot. Bonds4

About N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide

N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide (PubChem CID 108949072) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide.

Molecular Properties

Compound NameN'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
PubChem CID108949072
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC NameN'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H20N2O4S/c1-10-3-4-13(11(2)7-10)17-15(19)8-14(18)16-12-5-6-22(20,21)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyQMNWNOMYVQFYMV-UHFFFAOYSA-N
XLogP0.94
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N'-(2,4-dimethylphenyl)propanediamide
CID 108941058
N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949141
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52526163
N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026478
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
4-N-(2,4-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyridine-2,4-dicarboxamide
CID 109088358
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668228
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-methylanilino)acetamide
CID 95141629
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
CID 94808949
1-N-(2,5-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138199
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7927709

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
The IUPAC name of N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide (CID 108949072) is N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide.
What is the SMILES notation for N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
The canonical SMILES for N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide is Cc1ccc(NC(=O)CC(=O)NC2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
The InChIKey is QMNWNOMYVQFYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10-3-4-13(11(2)7-10)17-15(19)8-14(18)16-12-5-6-22(20,21)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide has a molecular weight of 324.40 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide is sourced from PubChem (CID 108949072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).