4-(Trifluoromethyl)-2-pyrimidinethiol

C₅H₃F₃N₂SCAS 136547-17-6180.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₃F₃N₂S
Molar mass: 180.15 g/mol
Exact mass: 179.9969 Da
logP: 2.16Crippen estimate
Polar surface area: 28.7 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed97.6% of notifiers
H311 Toxic in contact with skin97.6% of notifiers
H331 Toxic if inhaled97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

136547-17-6

SMILES

C1=C(NC(=S)N=C1)C(F)(F)F

InChIKey

HDGJASCXBNRLGA-UHFFFAOYSA-N

InChI

InChI=1S/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)

Weigh it out

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

Names and synonyms

1 names

4-(Trifluoromethyl)pyrimidine-2-thiol

Work with 4-(Trifluoromethyl)-2-pyrimidinethiol

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

2-Hydroxy-4-(trifluoromethyl)pyrimidine104048-92-256 % similar 3-(Trifluoromethyl)pyrazole20154-03-445 % similar 2-Trifluoromethyl-pyrimidin-4-ol1546-80-139 % similar 2-Hydroxy-6-(trifluoromethyl)pyridine34486-06-137 % similar 2-Chloro-4-(trifluoromethyl)pyridine81565-18-636 % similar 4,4'-Bis(trifluoromethyl)-2,2'-bipyridine142946-79-035 % similar 2-Fluoro-4-(trifluoromethyl)pyridine118078-66-333 % similar 2-Chloro-4-(trifluoromethyl)pyrimidine33034-67-233 % similar

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

Elsewhere

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