1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea

C8H16N2O3S — CID 3152337

IUPAC1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-9(2)8(11)10(3)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3
InChIKeyYBDUCJOFQJTISO-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.21
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea

1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea (PubChem CID 3152337) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea
PubChem CID3152337
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-9(2)8(11)10(3)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3
InChIKeyYBDUCJOFQJTISO-UHFFFAOYSA-N
XLogP-0.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea (CID 3152337) is 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea is CN(C)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea?
The InChIKey is YBDUCJOFQJTISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-9(2)8(11)10(3)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea?
1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea has a molecular weight of 220.29 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1,3,3-trimethylurea is sourced from PubChem (CID 3152337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).