O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate

C15H28N4O2SSi — CID 170550711

IUPACO-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate
SMILESC[Si](C)(C)CCOCn1ncc2c1CCCC2COC(=S)NN
InChIInChI=1S/C15H28N4O2SSi/c1-23(2,3)8-7-20-11-19-14-6-4-5-12(13(14)9-17-19)10-21-15(22)18-16/h9,12H,4-8,10-11,16H2,1-3H3,(H,18,22)
InChIKeyLXWYUEDXYAOXBK-UHFFFAOYSA-N
MW356.57 g/mol
LogP2.38
Rot. Bonds7

About O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate

O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate (PubChem CID 170550711) has the molecular formula C15H28N4O2SSi and a molecular weight of 356.57 g/mol. Its IUPAC name is O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate.

Molecular Properties

Compound NameO-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate
PubChem CID170550711
Molecular FormulaC15H28N4O2SSi
Molecular Weight356.57 g/mol
Exact Mass356.17
IUPAC NameO-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate
SMILESC[Si](C)(C)CCOCn1ncc2c1CCCC2COC(=S)NN
InChIInChI=1S/C15H28N4O2SSi/c1-23(2,3)8-7-20-11-19-14-6-4-5-12(13(14)9-17-19)10-21-15(22)18-16/h9,12H,4-8,10-11,16H2,1-3H3,(H,18,22)
InChIKeyLXWYUEDXYAOXBK-UHFFFAOYSA-N
XLogP2.38
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate?
The IUPAC name of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate (CID 170550711) is O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate.
What is the SMILES notation for O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate?
The canonical SMILES for O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate is C[Si](C)(C)CCOCn1ncc2c1CCCC2COC(=S)NN.
What is the InChIKey of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate?
The InChIKey is LXWYUEDXYAOXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2SSi/c1-23(2,3)8-7-20-11-19-14-6-4-5-12(13(14)9-17-19)10-21-15(22)18-16/h9,12H,4-8,10-11,16H2,1-3H3,(H,18,22).
What are the key properties of O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate?
O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate has a molecular weight of 356.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methyl] N-aminocarbamothioate is sourced from PubChem (CID 170550711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).