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

C10H18N2O5S2 — CID 2831172

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NC2CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S2/c1-10(3-5-19(16,17)7-10)12-9(13)11-8-2-4-18(14,15)6-8/h8H,2-7H2,1H3,(H2,11,12,13)
InChIKeyGZHRVYXTBFWKGI-UHFFFAOYSA-N
MW310.40 g/mol
LogP-0.95
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 2831172) has the molecular formula C10H18N2O5S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID2831172
Molecular FormulaC10H18N2O5S2
Molecular Weight310.40 g/mol
Exact Mass310.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NC2CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S2/c1-10(3-5-19(16,17)7-10)12-9(13)11-8-2-4-18(14,15)6-8/h8H,2-7H2,1H3,(H2,11,12,13)
InChIKeyGZHRVYXTBFWKGI-UHFFFAOYSA-N
XLogP-0.95
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 2831172) is 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)NC2CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is GZHRVYXTBFWKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S2/c1-10(3-5-19(16,17)7-10)12-9(13)11-8-2-4-18(14,15)6-8/h8H,2-7H2,1H3,(H2,11,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 310.40 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2831172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).