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

C11H20N2O5S2 — CID 2997615

IUPAC1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c14-11(12-5-9-1-3-19(15,16)7-9)13-6-10-2-4-20(17,18)8-10/h9-10H,1-8H2,(H2,12,13,14)
InChIKeyXRWACAGETZYXEW-UHFFFAOYSA-N
MW324.42 g/mol
LogP-0.85
Rot. Bonds4

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

1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 2997615) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID2997615
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c14-11(12-5-9-1-3-19(15,16)7-9)13-6-10-2-4-20(17,18)8-10/h9-10H,1-8H2,(H2,12,13,14)
InChIKeyXRWACAGETZYXEW-UHFFFAOYSA-N
XLogP-0.85
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1'-Hexane-1,6-diylbis[3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea]
CID 3627090
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide
CID 71867721
N-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidine-1-carboxamide
CID 71898013
1-Methyl-1,3-bis(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3094485
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47165394
1,3-Bis(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831152
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831172
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-pentylurea
CID 47164183
5-(5-Tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate
CID 58436712
N-[(1-oxothiolan-3-yl)methyl]pyrrolidine-1-carboxamide
CID 123281455
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 1380379

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea (CID 2997615) is 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea is O=C(NCC1CCS(=O)(=O)C1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is XRWACAGETZYXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c14-11(12-5-9-1-3-19(15,16)7-9)13-6-10-2-4-20(17,18)8-10/h9-10H,1-8H2,(H2,12,13,14).
What are the key properties of 1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea?
1,3-bis[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 324.42 g/mol, XLogP of -0.85, 4 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)methyl]urea is sourced from PubChem (CID 2997615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).