1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

C19H26N2O4S — CID 108978598

IUPAC1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)Nc2cccc(C)c2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O4S/c1-4-21(15-8-11-26(24,25)12-15)18(23)19(9-10-19)17(22)20-16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H,20,22)
InChIKeyFNCTUDUNMJEAAA-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.06
Rot. Bonds5

About 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (PubChem CID 108978598) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
PubChem CID108978598
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)Nc2cccc(C)c2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O4S/c1-4-21(15-8-11-26(24,25)12-15)18(23)19(9-10-19)17(22)20-16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H,20,22)
InChIKeyFNCTUDUNMJEAAA-UHFFFAOYSA-N
XLogP2.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.06
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

1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978611
1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978612
2-N-(2,3-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)-1-N-ethylcyclopropane-1,2-dicarboxamide
CID 109138846
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109160161
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-methyl-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108978590
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976178
1-N'-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980646
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978101
N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109215809

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (CID 108978598) is 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is CCN(C(=O)C1(C(=O)Nc2cccc(C)c2C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The InChIKey is FNCTUDUNMJEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-21(15-8-11-26(24,25)12-15)18(23)19(9-10-19)17(22)20-16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H,20,22).
What are the key properties of 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide has a molecular weight of 378.49 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).