N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide

C16H22N2O4S — CID 108946053

IUPACN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
SMILESCN(Cc1ccccc1)C(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-17(11-13-6-4-3-5-7-13)15(19)10-16(20)18(2)14-8-9-23(21,22)12-14/h3-7,14H,8-12H2,1-2H3
InChIKeyGCFNAXXKVLLUAR-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.68
Rot. Bonds5

About N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide

N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide (PubChem CID 108946053) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
PubChem CID108946053
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
SMILESCN(Cc1ccccc1)C(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-17(11-13-6-4-3-5-7-13)15(19)10-16(20)18(2)14-8-9-23(21,22)12-14/h3-7,14H,8-12H2,1-2H3
InChIKeyGCFNAXXKVLLUAR-UHFFFAOYSA-N
XLogP0.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-benzyl-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-methylacetamide
CID 113152361
2-[benzyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113150439
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
The IUPAC name of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide (CID 108946053) is N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide.
What is the SMILES notation for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
The canonical SMILES for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide is CN(Cc1ccccc1)C(=O)CC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
The InChIKey is GCFNAXXKVLLUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-17(11-13-6-4-3-5-7-13)15(19)10-16(20)18(2)14-8-9-23(21,22)12-14/h3-7,14H,8-12H2,1-2H3.
What are the key properties of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide has a molecular weight of 338.43 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide is sourced from PubChem (CID 108946053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).