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

Hazards

Warning

H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H335 May cause respiratory irritation40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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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

Similar compounds

N,N'-Bis-boc-1-guanylpyrazole152120-54-248 % similar Boc-guanidine219511-71-445 % similar Di-tert-butyl-iminodicarboxylate51779-32-944 % similar Di-tert-butyl azodicarboxylate870-50-843 % similar tert-Butyl methylcarbamate16066-84-541 % similar 1,3-Di-Boc-2-(2-hydroxyethyl)guanidine215050-11-640 % similar 3-N-Boc-amino-azetidine91188-13-538 % similar 2-tert-Butoxycarbonylamino-acrylic acid methyl ester55477-80-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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