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

C7H15N3O3S — CID 3791557

IUPAC1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea
SMILESCN(C)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O3S/c1-10(2)9-7(11)8-6-3-4-14(12,13)5-6/h6H,3-5H2,1-2H3,(H2,8,9,11)
InChIKeyIVUSDNVMRFZINE-UHFFFAOYSA-N
MW221.28 g/mol
LogP-1.05
Rot. Bonds2

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

1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 3791557) has the molecular formula C7H15N3O3S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID3791557
Molecular FormulaC7H15N3O3S
Molecular Weight221.28 g/mol
Exact Mass221.08
IUPAC Name1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea
SMILESCN(C)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O3S/c1-10(2)9-7(11)8-6-3-4-14(12,13)5-6/h6H,3-5H2,1-2H3,(H2,8,9,11)
InChIKeyIVUSDNVMRFZINE-UHFFFAOYSA-N
XLogP-1.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-1.05
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-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea (CID 3791557) is 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea is CN(C)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is IVUSDNVMRFZINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O3S/c1-10(2)9-7(11)8-6-3-4-14(12,13)5-6/h6H,3-5H2,1-2H3,(H2,8,9,11).
What are the key properties of 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea?
1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 221.28 g/mol, XLogP of -1.05, 2 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)urea is sourced from PubChem (CID 3791557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).