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

C11H20N2O5S2 — CID 108989373

IUPAC1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-12(9-3-5-19(15,16)7-9)11(14)13(2)10-4-6-20(17,18)8-10/h9-10H,3-8H2,1-2H3
InChIKeyXIQRRHPPAWXNMU-UHFFFAOYSA-N
MW324.42 g/mol
LogP-0.66
Rot. Bonds2

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

1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea (PubChem CID 108989373) 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)-1,3-dimethylurea.

Molecular Properties

Compound Name1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
PubChem CID108989373
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-12(9-3-5-19(15,16)7-9)11(14)13(2)10-4-6-20(17,18)8-10/h9-10H,3-8H2,1-2H3
InChIKeyXIQRRHPPAWXNMU-UHFFFAOYSA-N
XLogP-0.66
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
CID 61204866
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea?
The IUPAC name of 1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea (CID 108989373) is 1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea.
What is the SMILES notation for 1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea?
The canonical SMILES for 1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea is CN(C(=O)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea?
The InChIKey is XIQRRHPPAWXNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-12(9-3-5-19(15,16)7-9)11(14)13(2)10-4-6-20(17,18)8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea?
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea has a molecular weight of 324.42 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 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)-1,3-dimethylurea is sourced from PubChem (CID 108989373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).