2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide

C13H16N2O4S2 — CID 79872223

IUPAC2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
SMILESCC1(C)C(=O)N(CCOc2ccccc2C(N)=S)S1(=O)=O
InChIInChI=1S/C13H16N2O4S2/c1-13(2)12(16)15(21(13,17)18)7-8-19-10-6-4-3-5-9(10)11(14)20/h3-6H,7-8H2,1-2H3,(H2,14,20)
InChIKeyZUBHSQHEBIMYEV-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.65
Rot. Bonds5

About 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide

2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide (PubChem CID 79872223) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
PubChem CID79872223
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
SMILESCC1(C)C(=O)N(CCOc2ccccc2C(N)=S)S1(=O)=O
InChIInChI=1S/C13H16N2O4S2/c1-13(2)12(16)15(21(13,17)18)7-8-19-10-6-4-3-5-9(10)11(14)20/h3-6H,7-8H2,1-2H3,(H2,14,20)
InChIKeyZUBHSQHEBIMYEV-UHFFFAOYSA-N
XLogP0.65
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.65
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 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide (CID 79872223) is 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide is CC1(C)C(=O)N(CCOc2ccccc2C(N)=S)S1(=O)=O.
What is the InChIKey of 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide?
The InChIKey is ZUBHSQHEBIMYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-13(2)12(16)15(21(13,17)18)7-8-19-10-6-4-3-5-9(10)11(14)20/h3-6H,7-8H2,1-2H3,(H2,14,20).
What are the key properties of 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide?
2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide has a molecular weight of 328.42 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 79872223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).