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

C11H20N2O5S2 — CID 3152345

IUPAC1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-10(3-5-19(15,16)7-10)12-9(14)13-11(2)4-6-20(17,18)8-11/h3-8H2,1-2H3,(H2,12,13,14)
InChIKeyIBHIZKUNRVYAHP-UHFFFAOYSA-N
MW324.42 g/mol
LogP-0.56
Rot. Bonds2

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

1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 3152345) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID3152345
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-10(3-5-19(15,16)7-10)12-9(14)13-11(2)4-6-20(17,18)8-11/h3-8H2,1-2H3,(H2,12,13,14)
InChIKeyIBHIZKUNRVYAHP-UHFFFAOYSA-N
XLogP-0.56
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3093523
1-Methyl-1,3-bis(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3094485
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831172
1,3-bis[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 1204682
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 1204683
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1380492
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1380493
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1380494
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1380495
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 1869959
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)urea
CID 2020061

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 3152345) is 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is IBHIZKUNRVYAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-10(3-5-19(15,16)7-10)12-9(14)13-11(2)4-6-20(17,18)8-11/h3-8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 324.42 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3152345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).