Etintidine

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₂H₁₇ClN₆S

Molecular Weight

312.82 g/mol

InChI Key

BHEZOMBVJJYAFT-UHFFFAOYSA-N

1 2D Structure

Etintidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-prop-2-ynylguanidine;hydrochloride

2.1.2 InChI

InChI=1S/C12H16N6S.ClH/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11;/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16);1H

2.1.3 InChI Key

BHEZOMBVJJYAFT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N=CN1)CSCCNC(=NCC#C)NC#N.Cl

2.1.5 Isomeric SMILES

CC1=C(N=CN1)CSCCNC(=NCC#C)NC#N.Cl

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇ClN₆S
Molecular Weight	312.82 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	312.0923934 g/mol
Monoisotopic Mass	312.0923934 g/mol
Topological Polar Surface Area	114 A^2
Heavy Atom Count	20
Formal Charge	0
Complexity	390
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	2