1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

C8H17N3O3S — CID 43827916

IUPAC1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCN(C)NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-11(2)10-8(12)9-5-7-3-4-15(13,14)6-7/h7H,3-6H2,1-2H3,(H2,9,10,12)
InChIKeyMCBPLPIHIOXWFD-UHFFFAOYSA-N
MW235.31 g/mol
LogP-0.80
Rot. Bonds3

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

1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 43827916) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID43827916
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCN(C)NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-11(2)10-8(12)9-5-7-3-4-15(13,14)6-7/h7H,3-6H2,1-2H3,(H2,9,10,12)
InChIKeyMCBPLPIHIOXWFD-UHFFFAOYSA-N
XLogP-0.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxidotetrahydro-3-thienyl)-2,2-dimethylhydrazinecarboxamide
CID 3791557
2,2-dimethyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarboxamide
CID 3780491
1-(dimethylamino)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7729959
1-(dimethylamino)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7729968
1-Butyl-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43828064
1-Amino-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43828205
3-[(1,1-Dioxothiolan-3-yl)methyl]-1,1-dimethylurea
CID 43828297
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(2-methylpropyl)urea
CID 43828488
1-((1,1-Dioxidotetrahydrothiophen-3-yl)methyl)-3-ethylurea
CID 49725664
1-Amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 81040601
1-(dimethylamino)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 92199388
1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 92224333

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 43827916) is 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is CN(C)NC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is MCBPLPIHIOXWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S/c1-11(2)10-8(12)9-5-7-3-4-15(13,14)6-7/h7H,3-6H2,1-2H3,(H2,9,10,12).
What are the key properties of 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 235.31 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 43827916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).