4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide

C₈H₈F₃N₃SCAS 206761-90-2235.23 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine

Properties

Molecular formula: C₈H₈F₃N₃S
Molar mass: 235.23 g/mol
Exact mass: 235.0391 Da
logP: 1.87Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 3 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed83.3% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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

206761-90-2

SMILES

C1=CC(=CC=C1C(F)(F)F)NC(=S)NN

InChIKey

NWPGZYRPTJGBPI-UHFFFAOYSA-N

InChI

InChI=1S/C8H8F3N3S/c9-8(10,11)5-1-3-6(4-2-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)

Weigh it out

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

Work with 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide

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

(4-(Trifluoromethyl)phenyl)thiourea1736-72-762 % similar 3-Amino-1-(4-methylphenyl)thiourea13278-67-657 % similar 4-(4-Chlorophenyl)-3-thiosemicarbazide22814-92-257 % similar 4-(4-Bromophenyl)thiosemicarbazide2646-31-357 % similar 4-Trifluoromethylphenylhydrazine368-90-153 % similar (4-(Trifluoromethyl)phenyl)hydrazine hydrochloride2923-56-049 % similar p-(Trifluoromethyl)benzoylhydrazine339-59-347 % similar 4-(Trifluoromethyl)benzenecarbothioamide72505-21-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook