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

Danger

H302 Harmful if swallowed97.7% of notifiers
H315 Causes skin irritation90.9% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H335 May cause respiratory irritation90.9% of notifiers

Aggregated from 44 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

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

PubChem CAS Common Chemistry NIST WebBook