O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate

C16H32N2O2SSi — CID 170550808

IUPACO-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate
SMILESCC(C)(C)[Si](C)(C)OC12CCC(COC(=S)NN)(CC1)CC2
InChIInChI=1S/C16H32N2O2SSi/c1-14(2,3)22(4,5)20-16-9-6-15(7-10-16,8-11-16)12-19-13(21)18-17/h6-12,17H2,1-5H3,(H,18,21)
InChIKeyLSWAGRNMVHPHOO-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.87
Rot. Bonds4

About O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate

O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate (PubChem CID 170550808) has the molecular formula C16H32N2O2SSi and a molecular weight of 344.60 g/mol. Its IUPAC name is O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate.

Molecular Properties

Compound NameO-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate
PubChem CID170550808
Molecular FormulaC16H32N2O2SSi
Molecular Weight344.60 g/mol
Exact Mass344.20
IUPAC NameO-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate
SMILESCC(C)(C)[Si](C)(C)OC12CCC(COC(=S)NN)(CC1)CC2
InChIInChI=1S/C16H32N2O2SSi/c1-14(2,3)22(4,5)20-16-9-6-15(7-10-16,8-11-16)12-19-13(21)18-17/h6-12,17H2,1-5H3,(H,18,21)
InChIKeyLSWAGRNMVHPHOO-UHFFFAOYSA-N
XLogP3.87
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate with MolForge

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Related Compounds

O-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl] N-aminocarbamothioate
CID 170550779
tert-butyl-[[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]oxy]-dimethylsilane
CID 175958515
5-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]methoxy]-1,3,4-thiadiazol-2-amine
CID 170550686
1-bicyclo[1.1.1]pentanyloxy-tert-butyl-dimethylsilane
CID 174174043
1-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]propan-2-one
CID 123838797
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
tert-butyl-dimethyl-(1-prop-2-enylcyclobutyl)oxysilane
CID 66844818
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904
tert-butyl-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]oxy-dimethylsilane
CID 141193020
tert-butyl (2R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 132916594
1-O-tert-butyl 3-O-methyl 3-[tert-butyl(dimethyl)silyl]oxyazetidine-1,3-dicarboxylate
CID 155747484
3-[tert-butyl(dimethyl)silyl]oxypropylthiourea
CID 155592862

Frequently Asked Questions

What is the IUPAC name of O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate?
The IUPAC name of O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate (CID 170550808) is O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate.
What is the SMILES notation for O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate?
The canonical SMILES for O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate is CC(C)(C)[Si](C)(C)OC12CCC(COC(=S)NN)(CC1)CC2.
What is the InChIKey of O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate?
The InChIKey is LSWAGRNMVHPHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2SSi/c1-14(2,3)22(4,5)20-16-9-6-15(7-10-16,8-11-16)12-19-13(21)18-17/h6-12,17H2,1-5H3,(H,18,21).
What are the key properties of O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate?
O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate has a molecular weight of 344.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]methyl] N-aminocarbamothioate is sourced from PubChem (CID 170550808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).