Cimetidine

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CAS Number

51481-61-9

Synonyms

1-cyano-2-methyl-3-[2-[ (5-methyl-1H-imidazol-4-yl) methylsulfanyl]ethyl]guanidine

Purity

98%

Smiles

CC1=C(N=CN1)CSCCNC(=NC)NC#N

Chemical Information

Cimetidine

Cimetidine is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as an analgesic, a H2-receptor antagonist, an anti-ulcer drug, a P450 inhibitor and an adjuvant. It is a nitrile, an aliphatic sulfide, a member of guanidines and a member of imidazoles.

CAS Number	51481-61-9
PubChem CID	2756
IUPAC Name	1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Molecular Formula	C10H16N6S
Molecular Weight	252.34
XLogP	0.4
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	17
Formal Charge	0
Complexity	296

SMILES

CC1=C(N=CN1)CSCCNC(=NC)NC#N

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)

InChIKey

AQIXAKUUQRKLND-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 51481-61-9

CID: 2756

Formula: C10H16N6S

MW: 252.34

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	252.34
XLogP3	0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	252.11571571
Monoisotopic Mass	252.11571571
Topological Polar Surface Area	114 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	296
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-14289-01	Cimetidine

Cimetidine

Chemical Information

Alternative Products

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