1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide

C18H24N2O4S — CID 108974924

IUPAC1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccccc1CNC(=O)C1(C(=O)N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N2O4S/c1-13-5-3-4-6-14(13)11-19-16(21)18(8-9-18)17(22)20(2)15-7-10-25(23,24)12-15/h3-6,15H,7-12H2,1-2H3,(H,19,21)
InChIKeyKMFFYOATKOTZOW-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.04
Rot. Bonds5

About 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide

1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108974924) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
PubChem CID108974924
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccccc1CNC(=O)C1(C(=O)N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N2O4S/c1-13-5-3-4-6-14(13)11-19-16(21)18(8-9-18)17(22)20(2)15-7-10-25(23,24)12-15/h3-6,15H,7-12H2,1-2H3,(H,19,21)
InChIKeyKMFFYOATKOTZOW-UHFFFAOYSA-N
XLogP1.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.04
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'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974923
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976178
1-N,1-N'-bis[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974899
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
1-N-(4-acetylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978091
1-methyl-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 134107417
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
1-N-cycloheptyl-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978034
2-[[(3S)-1,1-dioxothiolan-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 95775435
1-N-[3-(dimethylamino)propyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108973730

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide (CID 108974924) is 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide is Cc1ccccc1CNC(=O)C1(C(=O)N(C)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is KMFFYOATKOTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-13-5-3-4-6-14(13)11-19-16(21)18(8-9-18)17(22)20(2)15-7-10-25(23,24)12-15/h3-6,15H,7-12H2,1-2H3,(H,19,21).
What are the key properties of 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 364.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108974924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).