1-(3-Fluorophenyl)-2-thiourea

C₇H₇FN₂SCAS 458-05-9170.21 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₇H₇FN₂S
Molar mass: 170.21 g/mol
Exact mass: 170.0314 Da
logP: 1.48Crippen estimate
Polar surface area: 38.0 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

458-05-9

SMILES

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

InChIKey

YKOBLHQALWQKTC-UHFFFAOYSA-N

InChI

InChI=1S/C7H7FN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)

Weigh it out

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

Names and synonyms

1 names

(3-Fluorophenyl)thiourea

Work with 1-(3-Fluorophenyl)-2-thiourea

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

3-(Trifluoromethyl)phenylthiourea1736-70-563 % similar (3-Hydroxyphenyl)thiourea3394-05-662 % similar (2,5-Difluorophenyl)thiourea207981-44-056 % similar 1-(3-Carboxyphenyl)-2-thiourea37182-75-554 % similar 5-Fluoro-2-methylphenylthiourea16822-86-953 % similar 3,5-Dichlorophenylthiourea107707-33-550 % similar N-(2,6-Dichlorophenyl)thiourea6590-91-650 % similar (4-(Trifluoromethyl)phenyl)thiourea1736-72-747 % similar

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

Same formula

N-(4-Fluorophenyl)thiourea459-05-2 N-(2-Fluorophenyl)thiourea656-32-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook