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

C20H30N2O4S — CID 108964754

IUPACN-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccccc1C(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O4S/c1-19(2,3)15-9-7-8-10-16(15)21-17(23)20(4,5)18(24)22(6)14-11-12-27(25,26)13-14/h7-10,14H,11-13H2,1-6H3,(H,21,23)
InChIKeyWXNPYVBFZQCZKV-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.59
Rot. Bonds4

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

N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (PubChem CID 108964754) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
PubChem CID108964754
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccccc1C(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O4S/c1-19(2,3)15-9-7-8-10-16(15)21-17(23)20(4,5)18(24)22(6)14-11-12-27(25,26)13-14/h7-10,14H,11-13H2,1-6H3,(H,21,23)
InChIKeyWXNPYVBFZQCZKV-UHFFFAOYSA-N
XLogP2.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.59
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-(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'-methylpropanediamide
CID 108949225
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
CID 108964769
N-(2,5-dimethylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964740
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963500
3-(2-tert-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821778
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184809

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The IUPAC name of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide (CID 108964754) is N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
The canonical SMILES for N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide is CN(C(=O)C(C)(C)C(=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',2,2-trimethylpropanediamide?
The InChIKey is WXNPYVBFZQCZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-19(2,3)15-9-7-8-10-16(15)21-17(23)20(4,5)18(24)22(6)14-11-12-27(25,26)13-14/h7-10,14H,11-13H2,1-6H3,(H,21,23).
What are the key properties of N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide?
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide has a molecular weight of 394.54 g/mol, XLogP of 2.59, 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',2,2-trimethylpropanediamide is sourced from PubChem (CID 108964754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).