1,3-Di-boc-2-methylisothiourea

C₁₂H₂₂N₂O₄SCAS 107819-90-9290.38 g/mol

Open in Covalent MOL file

Carbamate Sulfide

Properties

Molecular formula: C₁₂H₂₂N₂O₄S
Molar mass: 290.38 g/mol
Exact mass: 290.1300 Da
logP: 3.17Crippen estimate
Polar surface area: 77.0 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 0

Identifiers

CAS number

107819-90-9

SMILES

CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)SC

InChIKey

UQJXXWHAJKRDKY-UHFFFAOYSA-N

InChI

InChI=1S/C12H22N2O4S/c1-11(2,3)17-9(15)13-8(19-7)14-10(16)18-12(4,5)6/h1-7H3,(H,13,14,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1,3-Di-boc-2-methylisothiourea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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