[dimethylcarbamoyl(methyl)amino] methanesulfinate

C5H12N2O3S — CID 20709113

IUPAC[dimethylcarbamoyl(methyl)amino] methanesulfinate
SMILESCN(C)C(=O)N(C)OS(C)=O
InChIInChI=1S/C5H12N2O3S/c1-6(2)5(8)7(3)10-11(4)9/h1-4H3
InChIKeyONRVHBFPYYNZOG-UHFFFAOYSA-N
MW180.23 g/mol
LogP-0.18
Rot. Bonds2

About [dimethylcarbamoyl(methyl)amino] methanesulfinate

[dimethylcarbamoyl(methyl)amino] methanesulfinate (PubChem CID 20709113) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is [dimethylcarbamoyl(methyl)amino] methanesulfinate.

Molecular Properties

Compound Name[dimethylcarbamoyl(methyl)amino] methanesulfinate
PubChem CID20709113
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Name[dimethylcarbamoyl(methyl)amino] methanesulfinate
SMILESCN(C)C(=O)N(C)OS(C)=O
InChIInChI=1S/C5H12N2O3S/c1-6(2)5(8)7(3)10-11(4)9/h1-4H3
InChIKeyONRVHBFPYYNZOG-UHFFFAOYSA-N
XLogP-0.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3-tetramethylurea;urea
CID 158796669
1,1-diamino-3,3-dimethylurea
CID 154021119
N,N-dimethylacetamide;methylsulfinylmethane;hydrate
CID 19812504
dimethylcarbamic acid;ethane
CID 143338074
ethane;methyl methanesulfinate
CID 90810539
1,1,3-trimethyl-3-sulfanylurea
CID 88793669
1,3-dimethoxy-1,3-dimethylurea
CID 11159391
1-(dimethylamino)-1,3,3-trimethylurea
CID 54151962
dimethylcarbamoyl(methyl)carbamic acid;hydrochloride
CID 88818109
[dimethylcarbamoyl(methoxy)amino] 2-methylpropanoate
CID 86213569
bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate
CID 91173913
1-amino-3,3-dimethyl-1-prop-1-enylurea
CID 151062010

Frequently Asked Questions

What is the IUPAC name of [dimethylcarbamoyl(methyl)amino] methanesulfinate?
The IUPAC name of [dimethylcarbamoyl(methyl)amino] methanesulfinate (CID 20709113) is [dimethylcarbamoyl(methyl)amino] methanesulfinate.
What is the SMILES notation for [dimethylcarbamoyl(methyl)amino] methanesulfinate?
The canonical SMILES for [dimethylcarbamoyl(methyl)amino] methanesulfinate is CN(C)C(=O)N(C)OS(C)=O.
What is the InChIKey of [dimethylcarbamoyl(methyl)amino] methanesulfinate?
The InChIKey is ONRVHBFPYYNZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3S/c1-6(2)5(8)7(3)10-11(4)9/h1-4H3.
What are the key properties of [dimethylcarbamoyl(methyl)amino] methanesulfinate?
[dimethylcarbamoyl(methyl)amino] methanesulfinate has a molecular weight of 180.23 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylcarbamoyl(methyl)amino] methanesulfinate is sourced from PubChem (CID 20709113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).