ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate

C18H30N4O3SSi — CID 168750426

IUPACethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(N2CC(O[Si](C)(C)C(C)(C)C)C2)cn1
InChIInChI=1S/C18H30N4O3SSi/c1-7-24-17(23)21-16(26)20-15-9-8-13(10-19-15)22-11-14(12-22)25-27(5,6)18(2,3)4/h8-10,14H,7,11-12H2,1-6H3,(H2,19,20,21,23,26)
InChIKeyOFKIDTGUSZODHI-UHFFFAOYSA-N
MW410.62 g/mol
LogP3.73
Rot. Bonds5

About ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate

ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate (PubChem CID 168750426) has the molecular formula C18H30N4O3SSi and a molecular weight of 410.62 g/mol. Its IUPAC name is ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate
PubChem CID168750426
Molecular FormulaC18H30N4O3SSi
Molecular Weight410.62 g/mol
Exact Mass410.18
IUPAC Nameethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(N2CC(O[Si](C)(C)C(C)(C)C)C2)cn1
InChIInChI=1S/C18H30N4O3SSi/c1-7-24-17(23)21-16(26)20-15-9-8-13(10-19-15)22-11-14(12-22)25-27(5,6)18(2,3)4/h8-10,14H,7,11-12H2,1-6H3,(H2,19,20,21,23,26)
InChIKeyOFKIDTGUSZODHI-UHFFFAOYSA-N
XLogP3.73
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate (CID 168750426) is ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ccc(N2CC(O[Si](C)(C)C(C)(C)C)C2)cn1.
What is the InChIKey of ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate?
The InChIKey is OFKIDTGUSZODHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3SSi/c1-7-24-17(23)21-16(26)20-15-9-8-13(10-19-15)22-11-14(12-22)25-27(5,6)18(2,3)4/h8-10,14H,7,11-12H2,1-6H3,(H2,19,20,21,23,26).
What are the key properties of ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate?
ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate has a molecular weight of 410.62 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-pyridinyl]carbamothioyl]carbamate is sourced from PubChem (CID 168750426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).