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

C9H16N2O5S2 — CID 2831152

IUPAC1,3-bis(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)NC1CCS(=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)
InChIKeyDMOBVAOZXXFKDA-UHFFFAOYSA-N
MW296.37 g/mol
LogP-1.34
Rot. Bonds2

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

1,3-bis(1,1-dioxothiolan-3-yl)urea (PubChem CID 2831152) has the molecular formula C9H16N2O5S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1,3-bis(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1,3-bis(1,1-dioxothiolan-3-yl)urea
PubChem CID2831152
Molecular FormulaC9H16N2O5S2
Molecular Weight296.37 g/mol
Exact Mass296.05
IUPAC Name1,3-bis(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)NC1CCS(=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)
InChIKeyDMOBVAOZXXFKDA-UHFFFAOYSA-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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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
CID 115755745
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 7042972
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1,3-bis(1,1-dioxothiolan-3-yl)urea (CID 2831152) is 1,3-bis(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1,3-bis(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1,3-bis(1,1-dioxothiolan-3-yl)urea is O=C(NC1CCS(=O)(=O)C1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1,3-bis(1,1-dioxothiolan-3-yl)urea?
The InChIKey is DMOBVAOZXXFKDA-UHFFFAOYSA-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).
What are the key properties of 1,3-bis(1,1-dioxothiolan-3-yl)urea?
1,3-bis(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 1,3-bis(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2831152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).