4-(1,1-Dimethylethyl)benzenecarbothioamide

C₁₁H₁₅NSCAS 57774-77-3193.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₅NS
Molar mass: 193.31 g/mol
Exact mass: 193.0925 Da
Melting point: 145.5–147.5 °C
logP: 2.62Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed83.3% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation83.3% 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+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

57774-77-3

SMILES

CC(C)(C)c1ccc(C(N)=S)cc1

InChIKey

HZODWYBXBKXJLB-UHFFFAOYSA-N

InChI

InChI=1S/C11H15NS/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)

Weigh it out

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

Names and synonyms

3 names

Benzenecarbothioamide, 4-(1,1-dimethylethyl)-
4-(tert-Butyl)thiobenzamide
4-tert-Butylbenzene-1-carbothioamide

Work with 4-(1,1-Dimethylethyl)benzenecarbothioamide

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)benzenecarbothioamide72505-21-662 % similar p-(tert-Butyl)benzamide56108-12-457 % similar 4-Methylbenzenecarbothioamide2362-62-155 % similar 4-Aminobenzenecarbothioamide4714-67-452 % similar 1,4-Di-tert-butylbenzene1012-72-250 % similar 4-Fluorothiobenzamide22179-72-250 % similar 4-Methoxybenzenecarbothioamide2362-64-350 % similar 4-Chlorothiobenzamide2521-24-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Adamantyl isothiocyanate4411-26-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook