3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea

C7H14N2O2S2 — CID 2831206

IUPAC3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H14N2O2S2/c1-9(2)7(12)8-6-3-4-13(10,11)5-6/h6H,3-5H2,1-2H3,(H,8,12)
InChIKeyVCDYQSSSPKUFNE-UHFFFAOYSA-N
MW222.33 g/mol
LogP-0.39
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea

3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea (PubChem CID 2831206) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea
PubChem CID2831206
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H14N2O2S2/c1-9(2)7(12)8-6-3-4-13(10,11)5-6/h6H,3-5H2,1-2H3,(H,8,12)
InChIKeyVCDYQSSSPKUFNE-UHFFFAOYSA-N
XLogP-0.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea (CID 2831206) is 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea is CN(C)C(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea?
The InChIKey is VCDYQSSSPKUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c1-9(2)7(12)8-6-3-4-13(10,11)5-6/h6H,3-5H2,1-2H3,(H,8,12).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea?
3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea has a molecular weight of 222.33 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-1,1-dimethylthiourea is sourced from PubChem (CID 2831206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).