Geometry & MOs

Info

ID:

13735

PubChem CID:

397296

Reduced:

Cl2S3N5H16C22 (2)

Stoich.:

A2B3C5D16E22 (2)

Weight, g/mol:

1033.986029

ΔHf, kcal/mol:

265.86

Dipole, Da:

11.06

IP(EA), eV:

 -8.4(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-[11-[3-[[(4-chloroanilino)-sulfanylmethylidene]amino]-5-(4-chlorophenyl)imino-4,8-dithia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-11-yl]-5-(4-chlorophenyl)imino-4,8-dithia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-3-yl]-N-(4-chlorophenyl)carbamimidothioic acid

Drug info:

PubChemData

Smile

C1CN(CC2=C1C3=C(SC(=NC4=CC=C(C=C4)Cl)N=C3S2)N=C(NC5=CC=C(C=C5)Cl)S)N6CCC7=C(C6)SC8=NC(=NC9=CC=C(C=C9)Cl)SC(=C78)N=C(NC1=CC=C(C=C1)Cl)S

DOS

IR

Vibrations