2-(1,1-dioxothiolan-3-yl)propanediamide

C7H12N2O4S — CID 3152336

IUPAC2-(1,1-dioxothiolan-3-yl)propanediamide
SMILESNC(=O)C(C(N)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12N2O4S/c8-6(10)5(7(9)11)4-1-2-14(12,13)3-4/h4-5H,1-3H2,(H2,8,10)(H2,9,11)
InChIKeyCDFRCKQCUOMKER-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.99
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)propanediamide

2-(1,1-dioxothiolan-3-yl)propanediamide (PubChem CID 3152336) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)propanediamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)propanediamide
PubChem CID3152336
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)propanediamide
SMILESNC(=O)C(C(N)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12N2O4S/c8-6(10)5(7(9)11)4-1-2-14(12,13)3-4/h4-5H,1-3H2,(H2,8,10)(H2,9,11)
InChIKeyCDFRCKQCUOMKER-UHFFFAOYSA-N
XLogP-1.99
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide
CID 7047075
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612
2-(1,1-dioxothiolan-3-yl)propanoate
CID 57370501
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
3-(1,1-dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
CID 115046489
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 115336614
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)propanediamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)propanediamide (CID 3152336) is 2-(1,1-dioxothiolan-3-yl)propanediamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)propanediamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)propanediamide is NC(=O)C(C(N)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)propanediamide?
The InChIKey is CDFRCKQCUOMKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c8-6(10)5(7(9)11)4-1-2-14(12,13)3-4/h4-5H,1-3H2,(H2,8,10)(H2,9,11).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)propanediamide?
2-(1,1-dioxothiolan-3-yl)propanediamide has a molecular weight of 220.25 g/mol, XLogP of -1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)propanediamide is sourced from PubChem (CID 3152336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).