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

C6H12N2O2S2 — CID 2831168

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methylthiourea
SMILESCNC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O2S2/c1-7-6(11)8-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H2,7,8,11)
InChIKeyKRZLCYJWWYBRGK-UHFFFAOYSA-N
MW208.31 g/mol
LogP-0.73
Rot. Bonds1

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

1-(1,1-dioxothiolan-3-yl)-3-methylthiourea (PubChem CID 2831168) has the molecular formula C6H12N2O2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methylthiourea
PubChem CID2831168
Molecular FormulaC6H12N2O2S2
Molecular Weight208.31 g/mol
Exact Mass208.03
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methylthiourea
SMILESCNC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O2S2/c1-7-6(11)8-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H2,7,8,11)
InChIKeyKRZLCYJWWYBRGK-UHFFFAOYSA-N
XLogP-0.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
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 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea (CID 2831168) is 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea is CNC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea?
The InChIKey is KRZLCYJWWYBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S2/c1-7-6(11)8-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H2,7,8,11).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-methylthiourea has a molecular weight of 208.31 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-methylthiourea is sourced from PubChem (CID 2831168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).