N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

C18H26N2O4S — CID 108964740

IUPACN-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCc1ccc(C)c(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H26N2O4S/c1-12-6-7-13(2)15(10-12)19-16(21)18(3,4)17(22)20(5)14-8-9-25(23,24)11-14/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,21)
InChIKeySAKLFDIZTFNEJA-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.91
Rot. Bonds4

About N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide

N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (PubChem CID 108964740) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
PubChem CID108964740
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC NameN-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCc1ccc(C)c(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H26N2O4S/c1-12-6-7-13(2)15(10-12)19-16(21)18(3,4)17(22)20(5)14-8-9-25(23,24)11-14/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,21)
InChIKeySAKLFDIZTFNEJA-UHFFFAOYSA-N
XLogP1.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.91
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,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964754
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
CID 108964769
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-tert-butyl-N'-(2,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108965970
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821167
2-[(2,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 112993836
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (CID 108964740) is N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is Cc1ccc(C)c(NC(=O)C(C)(C)C(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The InChIKey is SAKLFDIZTFNEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-12-6-7-13(2)15(10-12)19-16(21)18(3,4)17(22)20(5)14-8-9-25(23,24)11-14/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,21).
What are the key properties of N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide has a molecular weight of 366.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is sourced from PubChem (CID 108964740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).