Octylthiourea

C₉H₂₀N₂SCAS 13281-03-3188.33 g/mol

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Properties

Molecular formula: C₉H₂₀N₂S
Molar mass: 188.33 g/mol
Exact mass: 188.1347 Da
logP: 2.18Crippen estimate
Polar surface area: 38.0 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13281-03-3

SMILES

CCCCCCCCNC(=S)N

InChIKey

QAKUNEDFMJPMGO-UHFFFAOYSA-N

InChI

InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)

Weigh it out

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

Names and synonyms

1 names

1-Octyl-2-thiourea

Work with Octylthiourea

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-Hexyl-2-thiourea21071-27-2100 % similar N1,N2-Didodecylethanedithioamide120-88-761 % similar Dodecylguanidine hydrochloride13590-97-152 % similar N-Octadecylurea2158-08-950 % similar Dioctylamine1120-48-544 % similar Didecylamine1120-49-644 % similar Dihexylamine143-16-844 % similar Ditetradecylamine17361-44-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N,N′-Dibutylthiourea109-46-6 N,N′-Bis(1,1-dimethylethyl)thiourea4041-95-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook