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

C9H16N2O5S2 — CID 1380379

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S2/c12-9(10-7-1-3-17(13,14)5-7)11-8-2-4-18(15,16)6-8/h7-8H,1-6H2,(H2,10,11,12)/t7-,8+
InChIKeyDMOBVAOZXXFKDA-OCAPTIKFSA-N
MW296.37 g/mol
LogP-1.34
Rot. Bonds2

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

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 1380379) has the molecular formula C9H16N2O5S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID1380379
Molecular FormulaC9H16N2O5S2
Molecular Weight296.37 g/mol
Exact Mass296.05
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S2/c12-9(10-7-1-3-17(13,14)5-7)11-8-2-4-18(15,16)6-8/h7-8H,1-6H2,(H2,10,11,12)/t7-,8+
InChIKeyDMOBVAOZXXFKDA-OCAPTIKFSA-N
XLogP-1.34
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 1380379) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is O=C(N[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is DMOBVAOZXXFKDA-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H16N2O5S2/c12-9(10-7-1-3-17(13,14)5-7)11-8-2-4-18(15,16)6-8/h7-8H,1-6H2,(H2,10,11,12)/t7-,8+.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 296.37 g/mol, XLogP of -1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 1380379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).