Molecule ID: 3006531

IUPAC Name: (2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile

Description: The molecule is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile.

SMILES: N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N

SELFIES: [N][#C][C][=Branch1][#C][=C][Branch1][C][/N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][Branch1][Ring1][C][#N][=C][Branch1][C][\N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N]

InChI: InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+

Molecular Properties:
- Polar Surface Area: 202.0 Ų
- LogP: 2.0