3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea

C8H16N2O3S — CID 43828297

IUPAC3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-10(2)8(11)9-5-7-3-4-14(12,13)6-7/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyXTFOXSLZLQQECE-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.31
Rot. Bonds2

About 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea

3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea (PubChem CID 43828297) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea
PubChem CID43828297
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-10(2)8(11)9-5-7-3-4-14(12,13)6-7/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyXTFOXSLZLQQECE-UHFFFAOYSA-N
XLogP-0.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Bis[(1,1-dioxothiolan-3-yl)methyl]urea
CID 2997615
1-Isopropyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831179
3,3-Dimethyl-1-[(thiolan-3-yl)methyl]urea
CID 107295546
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
1,1-Dibutyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831178
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,1-dimethylurea
CID 3113016
(S)-3-(3,3-dibutylureido)-3-methyl-1lambda-tetrahydro-1H-thiophene-1,1-dione
CID 40481427
N-tert-butyl-(S)-3-mesyl-1-pyrrolidinecarboxamide
CID 97354857
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
1-(3,3-Dimethylbutyl)-3-(2-ethylsulfonylethyl)urea
CID 53583214
N-butyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 56794738

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea (CID 43828297) is 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea is CN(C)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea?
The InChIKey is XTFOXSLZLQQECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-10(2)8(11)9-5-7-3-4-14(12,13)6-7/h7H,3-6H2,1-2H3,(H,9,11).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea?
3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea has a molecular weight of 220.29 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dimethylurea is sourced from PubChem (CID 43828297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).