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

C11H20N2O5S2 — CID 1380493

IUPAC3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESCN(C(=O)N[C@@H]1CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)8-11)13(2)10(14)12-9-3-5-19(15,16)7-9/h9H,3-8H2,1-2H3,(H,12,14)/t9-,11+/m1/s1
InChIKeyRTFONLDTXSYBBT-KOLCDFICSA-N
MW324.42 g/mol
LogP-0.61
Rot. Bonds2

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

3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (PubChem CID 1380493) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
PubChem CID1380493
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESCN(C(=O)N[C@@H]1CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)8-11)13(2)10(14)12-9-3-5-19(15,16)7-9/h9H,3-8H2,1-2H3,(H,12,14)/t9-,11+/m1/s1
InChIKeyRTFONLDTXSYBBT-KOLCDFICSA-N
XLogP-0.61
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (CID 1380493) is 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is CN(C(=O)N[C@@H]1CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The InChIKey is RTFONLDTXSYBBT-KOLCDFICSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)8-11)13(2)10(14)12-9-3-5-19(15,16)7-9/h9H,3-8H2,1-2H3,(H,12,14)/t9-,11+/m1/s1.
What are the key properties of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea has a molecular weight of 324.42 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 1380493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).