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

C13H22N2O6S2 — CID 108949171

IUPACN,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
SMILESCN(C(=O)CC(=O)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O6S2/c1-14(10-3-5-22(18,19)8-10)12(16)7-13(17)15(2)11-4-6-23(20,21)9-11/h10-11H,3-9H2,1-2H3
InChIKeyHFDDWPZEPRCEIZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP-1.33
Rot. Bonds4

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

N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide (PubChem CID 108949171) has the molecular formula C13H22N2O6S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide.

Molecular Properties

Compound NameN,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
PubChem CID108949171
Molecular FormulaC13H22N2O6S2
Molecular Weight366.46 g/mol
Exact Mass366.09
IUPAC NameN,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
SMILESCN(C(=O)CC(=O)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O6S2/c1-14(10-3-5-22(18,19)8-10)12(16)7-13(17)15(2)11-4-6-23(20,21)9-11/h10-11H,3-9H2,1-2H3
InChIKeyHFDDWPZEPRCEIZ-UHFFFAOYSA-N
XLogP-1.33
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
CID 43649050
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65265770

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
The IUPAC name of N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide (CID 108949171) is N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide.
What is the SMILES notation for N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
The canonical SMILES for N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide is CN(C(=O)CC(=O)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
The InChIKey is HFDDWPZEPRCEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S2/c1-14(10-3-5-22(18,19)8-10)12(16)7-13(17)15(2)11-4-6-23(20,21)9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide?
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide has a molecular weight of 366.46 g/mol, XLogP of -1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide is sourced from PubChem (CID 108949171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).