4-Thiocarbamoyl-piperazine-1-carboxylic acid tert-butyl ester

C₁₀H₁₉N₃O₂SCAS 196811-66-2245.34 g/mol

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Carbamate

Properties

Molecular formula: C₁₀H₁₉N₃O₂S
Molar mass: 245.34 g/mol
Exact mass: 245.1198 Da
logP: 0.78Crippen estimate
Polar surface area: 58.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

196811-66-2

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)N

InChIKey

JBKRAGACGOPWFP-UHFFFAOYSA-N

InChI

InChI=1S/C10H19N3O2S/c1-10(2,3)15-9(14)13-6-4-12(5-7-13)8(11)16/h4-7H2,1-3H3,(H2,11,16)

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Names and synonyms

1 names

tert-Butyl 4-carbamothioylpiperazine-1-carboxylate

Work with 4-Thiocarbamoyl-piperazine-1-carboxylic acid tert-butyl ester

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

1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-961 % similar tert-Butyl 4-carbamothioylpiperidine-1-carboxylate214834-18-160 % similar 1-Boc-4-methylpiperazine53788-49-160 % similar N-Boc-piperazine57260-71-660 % similar 1,1-Dimethylethyl 1-piperidinecarboxylate75844-69-859 % similar 4-(2-Amino-ethyl)-piperazine-1-carboxylic acid tert-butyl ester192130-34-058 % similar N-Boc-diethanolamine103898-11-956 % similar N-Boc-N,N-bis(2-chloroethyl)amine118753-70-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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