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

C12H22N2O5S2 — CID 3094485

IUPAC1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C(=O)NC1(C)CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S2/c1-11(4-6-20(16,17)8-11)13-10(15)14(3)12(2)5-7-21(18,19)9-12/h4-9H2,1-3H3,(H,13,15)
InChIKeyMKXSXKZAVGMFPP-UHFFFAOYSA-N
MW338.45 g/mol
LogP-0.22
Rot. Bonds2

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

1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 3094485) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID3094485
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C(=O)NC1(C)CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S2/c1-11(4-6-20(16,17)8-11)13-10(15)14(3)12(2)5-7-21(18,19)9-12/h4-9H2,1-3H3,(H,13,15)
InChIKeyMKXSXKZAVGMFPP-UHFFFAOYSA-N
XLogP-0.22
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 3094485) is 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea is CN(C(=O)NC1(C)CCS(=O)(=O)C1)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is MKXSXKZAVGMFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-11(4-6-20(16,17)8-11)13-10(15)14(3)12(2)5-7-21(18,19)9-12/h4-9H2,1-3H3,(H,13,15).
What are the key properties of 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 338.45 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-bis(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3094485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).