N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide

C18H26N2O4S — CID 108949225

IUPACN-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccccc1C(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)14-7-5-6-8-15(14)19-16(21)11-17(22)20(4)13-9-10-25(23,24)12-13/h5-8,13H,9-12H2,1-4H3,(H,19,21)
InChIKeyFMTXYVVBZBFETP-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.96
Rot. Bonds4

About N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide

N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide (PubChem CID 108949225) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
PubChem CID108949225
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC NameN-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccccc1C(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)14-7-5-6-8-15(14)19-16(21)11-17(22)20(4)13-9-10-25(23,24)12-13/h5-8,13H,9-12H2,1-4H3,(H,19,21)
InChIKeyFMTXYVVBZBFETP-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964754
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
CID 108949272
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 46551960
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
CID 108964769

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
The IUPAC name of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide (CID 108949225) is N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
The canonical SMILES for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide is CN(C(=O)CC(=O)Nc1ccccc1C(C)(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
The InChIKey is FMTXYVVBZBFETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-18(2,3)14-7-5-6-8-15(14)19-16(21)11-17(22)20(4)13-9-10-25(23,24)12-13/h5-8,13H,9-12H2,1-4H3,(H,19,21).
What are the key properties of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide has a molecular weight of 366.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide is sourced from PubChem (CID 108949225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).