Cimetidine hydrochloride

C₁₀H₁₇ClN₆SCAS 70059-30-2288.80 g/mol

Open in Covalent MOL file

Guanidine Nitrile Sulfide

Properties

Molecular formula: C₁₀H₁₇ClN₆S
Molar mass: 288.80 g/mol
Exact mass: 288.0924 Da
logP: 1.02Crippen estimate
Polar surface area: 88.9 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5

Hazards

Danger

H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

70059-30-2

SMILES

CN=C(NC#N)NCCSCc1[nH]cnc1C.Cl

InChIKey

QJHCNBWLPSXHBL-UHFFFAOYSA-N

InChI

InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H

Weigh it out

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

Names and synonyms

9 names

Guanidine, N-cyano-N′-methyl-N′′-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-, hydrochloride (1:1)
Guanidine, N-cyano-N′-methyl-N′′-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-, monohydrochloride
Cimetex
Biomag
Brumetidina
Notul
Tagamet liquid
Tagamet injection
Aciloc

Work with Cimetidine hydrochloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cimetidine51481-61-9Free base

Similar compounds

4-Methylimidazol-5-ylmethanolhydrochloride38585-62-536 % similar 4-Hydroxymethyl-5-methyl-1H-imidazole29636-87-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook