tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate

C13H24N2O2S — CID 546540

IUPACtert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate
SMILESCN1C(=S)CN(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C13H24N2O2S/c1-12(2,3)10-14(7)9(18)8-15(10)11(16)17-13(4,5)6/h10H,8H2,1-7H3
InChIKeyQYZYOGXZCVEHLV-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.87
Rot. Bonds

About tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate

tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate (PubChem CID 546540) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate
PubChem CID546540
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nametert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate
SMILESCN1C(=S)CN(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C13H24N2O2S/c1-12(2,3)10-14(7)9(18)8-15(10)11(16)17-13(4,5)6/h10H,8H2,1-7H3
InChIKeyQYZYOGXZCVEHLV-UHFFFAOYSA-N
XLogP2.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate (CID 546540) is tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate is CN1C(=S)CN(C(=O)OC(C)(C)C)C1C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate?
The InChIKey is QYZYOGXZCVEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-12(2,3)10-14(7)9(18)8-15(10)11(16)17-13(4,5)6/h10H,8H2,1-7H3.
What are the key properties of tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate?
tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate has a molecular weight of 272.41 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-3-methyl-4-sulfanylideneimidazolidine-1-carboxylate is sourced from PubChem (CID 546540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).