CAS 214834-18-1|1-(tert-Butoxycarbonyl)piperidine-4-thiocarboxamide|tert-Butyl 4-carbamothioylpiperidine-1-carboxylate|tert-butyl 4-carbamothioylpiperidine-1-carboxylate|4-Carbamothioylpiperidine, N...

General Information

Structure

Molecular Formula

C₁₁H₂₀N₂O₂S

Molecular Mass

244.3537

Exact Mass

244.12454889

Charge

InChI

InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16/h8H,4-7H2,1-3H3,(H2,12,16)

InChIKey

SCGQNJHAAYUQOO-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)C(=S)N)OC(C)(C)C

Isomeric Smiles

N1(CCC(CC1)C(=S)N)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

12.644218

H Acceptors

H Donor

LogD (pH = 5.5)

1.2463522

LogD (pH = 7.4)

1.2463545

Log P

1.2463522

Molar Refractivity

67.8835

Polarizability

26.731602

Polar Surface Area

55.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(tert-Butoxycarbonyl)piperidine-4-thiocarboxamidetert-Butyl 4-carbamothioylpiperidine-1-carboxylate4-Carbamothioylpiperidine, N1-BOC protected 97%1-(tert-Butoxycarbonyl)-4-carbamothioylpiperidine1-tert-Butoxycarbonylpiperidine-4-carbothioamidetert-butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate

IUPAC name

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

IUPAC Traditional name

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

Names and Identifiers

Registration numbers

CAS Number

214834-18-1

MDL Number

MFCD02180954

PubChem SID

162033464