Chemical Properties of Cimetidine (CAS 51481-61-9)

InChI

InChI=1S/C10H16N6S/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)

InChI Key

AQIXAKUUQRKLND-UHFFFAOYSA-N

Formula

C10H16N6S

SMILES

CNC(=NCCSCc1nc[nH]c1C)NC#N

Molecular Weight¹

252.34

CAS

51481-61-9

Other Names

• 1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine
• 2-Cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine
• Acibilin
• Acinil
• Cimal
• Cimetag
• Cimetum
• Dyspamet
• Edalene
• Eureceptor
• FPF 1002
• Gastromet
• Guanidine, N''-cyano-N-methyl-N'-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-
• Guanidine, N-cyano-N'-methyl-N''-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-
• N-Cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine
• Peptol
• SKF 92334
• Tagamet
• Tametin
• Tratul
• Ulcedin
• Ulcedine
• Ulcerfen
• Ulcimet
• Ulcofalk
• Ulcomedina
• Ulcomet
• Ulhys

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	[7.70; 8.41]	eV
IE	7.70	eV	NIST
IE	8.41	eV	NIST
log10WS	[-1.61; -1.57]
log10WS	-1.61		Rytting...
log10WS	-1.57		Aq. Sol...
logPoct/wat	0.116		Crippen Calculated Property
McVol	195.630	ml/mol	McGowan Calculated Property
Tfus	414.65	K	Aq. Sol...

Similar Compounds

Find more compounds similar to Cimetidine.

Sources

• Crippen Method
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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