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

C8H17N3O3S — CID 3780491

IUPAC1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C)NC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-8(4-5-15(13,14)6-8)9-7(12)10-11(2)3/h4-6H2,1-3H3,(H2,9,10,12)
InChIKeyZFAJEFFQUCBOEJ-UHFFFAOYSA-N
MW235.31 g/mol
LogP-0.66
Rot. Bonds2

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

1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 3780491) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID3780491
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C)NC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-8(4-5-15(13,14)6-8)9-7(12)10-11(2)3/h4-6H2,1-3H3,(H2,9,10,12)
InChIKeyZFAJEFFQUCBOEJ-UHFFFAOYSA-N
XLogP-0.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-0.66
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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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 3780491) is 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CN(C)NC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is ZFAJEFFQUCBOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S/c1-8(4-5-15(13,14)6-8)9-7(12)10-11(2)3/h4-6H2,1-3H3,(H2,9,10,12).
What are the key properties of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 235.31 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3780491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).