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

C7H14N2O2S2 — CID 5105211

IUPAC1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C7H14N2O2S2/c1-7(9-6(12)8-2)3-4-13(10,11)5-7/h3-5H2,1-2H3,(H2,8,9,12)
InChIKeyTXSKUTRNVBWVFW-UHFFFAOYSA-N
MW222.33 g/mol
LogP-0.34
Rot. Bonds1

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

1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 5105211) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID5105211
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C7H14N2O2S2/c1-7(9-6(12)8-2)3-4-13(10,11)5-7/h3-5H2,1-2H3,(H2,8,9,12)
InChIKeyTXSKUTRNVBWVFW-UHFFFAOYSA-N
XLogP-0.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.34
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-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 5105211) is 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CNC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is TXSKUTRNVBWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c1-7(9-6(12)8-2)3-4-13(10,11)5-7/h3-5H2,1-2H3,(H2,8,9,12).
What are the key properties of 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 222.33 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 5105211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).