Registration Dossier

General information

Inventory

EC number:
257-889-5
EC name:
1-cyano-2-methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]isothiourea
CAS number:
52378-40-2

No inventory information available

Reference substance information

IUPAC name:
(Z)-N-cyano-N'-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)(methylsulfanyl)methanimidamide
Synonyms
Names:
1-cyano-2-methyl-3-[2-[[(5-methyl-1h-imidazol-4-yl)methyl]thio]ethyl]isothiourea
CIMETIDINA INTERMEDIATE
Identifier:
CAS number
52378-40-2
Identifier:
IUPAC name
methyl N-cyano-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)imidothiocarbamate
Identifier:
other: SMILES notation
CS\C(=N/CCSCc1nc[nH]c1C)\NC#N
Identifier:
other: InChl
InChI=1/C10H15N5S2/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
Methyl N-cyano-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamimidothioate

CAS information

CAS number:
52378-40-2

Molecular and structural information

Molecular formula:
C10H15N5S2
Molecular weight:
ca. 269.4
SMILES notation:
N#CNC(/SC)=N/CCSCc1ncnc1C
InChl:
InChI=1S/C10H15N5S2/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
Structural formula:
Chemical structure