3-(Diethylamino)propyl isothiocyanate

C₈H₁₆N₂SCAS 2626-52-0172.29 g/mol

Open in Covalent MOL file

Isothiocyanate Tertiary amine

Properties

Molecular formula: C₈H₁₆N₂S
Molar mass: 172.29 g/mol
Exact mass: 172.1034 Da
logP: 1.82Crippen estimate
Polar surface area: 15.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

2626-52-0

SMILES

CCN(CC)CCCN=C=S

InChIKey

QPBVKSLJBRCKIF-UHFFFAOYSA-N

InChI

InChI=1S/C8H16N2S/c1-3-10(4-2)7-5-6-9-8-11/h3-7H2,1-2H3

Weigh it out

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

Work with 3-(Diethylamino)propyl isothiocyanate

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

Butyl isothiocyanate592-82-554 % similar 1,4-Diisothiocyanatobutane4430-51-752 % similar Pentyl isothiocyanate629-12-952 % similar Dodecyl isothiocyanate1072-32-850 % similar 1-Isothiocyanatooctadecane2877-26-150 % similar Tetradecyl isothiocyanate3224-48-450 % similar Hexyl isothiocyanate4404-45-950 % similar Heptyl isothiocyanate4426-83-950 % similar

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

Elsewhere

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