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

C11H20N2O5S2 — CID 2831171

IUPAC3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)8-11)13(2)10(14)12-9-3-5-19(15,16)7-9/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyRTFONLDTXSYBBT-UHFFFAOYSA-N
MW324.42 g/mol
LogP-0.61
Rot. Bonds2

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

3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 2831171) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID2831171
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)8-11)13(2)10(14)12-9-3-5-19(15,16)7-9/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyRTFONLDTXSYBBT-UHFFFAOYSA-N
XLogP-0.61
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea with MolForge

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Related Compounds

1,1'-Hexane-1,6-diylbis[3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea]
CID 3627090
1,3-Bis[(1,1-dioxothiolan-3-yl)methyl]urea
CID 2997615
1-Isopropyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831179
1,3-Bis(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3152345
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
1,1-Dibutyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831178
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,1-dimethylurea
CID 3113016
(S)-3-(3,3-dibutylureido)-3-methyl-1lambda-tetrahydro-1H-thiophene-1,1-dione
CID 40481427
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
1-(1-Ethylsulfonylpropan-2-yl)-3-(3-methylpentan-3-yl)urea
CID 75381969
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97098341
1-Butyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3091621

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 2831171) is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea is CN(C(=O)NC1CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is RTFONLDTXSYBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)8-11)13(2)10(14)12-9-3-5-19(15,16)7-9/h9H,3-8H2,1-2H3,(H,12,14).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea?
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 324.42 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2831171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).