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

C11H20N2O4S3 — CID 5116471

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S3/c1-11(4-6-20(16,17)8-11)12-10(18)13(2)9-3-5-19(14,15)7-9/h9H,3-8H2,1-2H3,(H,12,18)
InChIKeyUOFZPCYYVNZEII-UHFFFAOYSA-N
MW340.49 g/mol
LogP-0.44
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 5116471) has the molecular formula C11H20N2O4S3 and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID5116471
Molecular FormulaC11H20N2O4S3
Molecular Weight340.49 g/mol
Exact Mass340.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S3/c1-11(4-6-20(16,17)8-11)12-10(18)13(2)9-3-5-19(14,15)7-9/h9H,3-8H2,1-2H3,(H,12,18)
InChIKeyUOFZPCYYVNZEII-UHFFFAOYSA-N
XLogP-0.44
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 5116471) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is UOFZPCYYVNZEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S3/c1-11(4-6-20(16,17)8-11)12-10(18)13(2)9-3-5-19(14,15)7-9/h9H,3-8H2,1-2H3,(H,12,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 340.49 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 5116471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).