NETOBIMIN

The Ethanesulfonic acid,2-[[[(methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]-, with the CAS registry number 88255-01-0, is also known as 2-[3-Methoxycarbonyl-2-[2-nitro-5-(propylthio)phenyl]guanidino]ethanesulfonic acid. It belongs to the product categories of Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. This chemical's molecular formula is C₁₄H₂₀N₄O₇S₂ and molecular weight is 420.46. What's more, its systematic name is 2-[[[(Methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]ethanesulfonic acid. Its classification codes are: (1)Anthelmintic [veterinary]; (2)Anthelmintics; (3)Anti-Infective Agents; (4)Antiparasitic Agents; (5)Reproductive Effect. It is used as phenylguanidine anthelmintics.

Physical properties of Ethanesulfonic acid,2-[[[(methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]- are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.63; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 168.01 Å²; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 99.62 cm³; (15)Molar Volume: 283 cm³; (16)Polarizability: 39.49×10^-24cm³; (17)Surface Tension: 60.9 dyne/cm; (18)Density: 1.48 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)CC/N=C(\NC(=O)OC)Nc1cc(SCCC)ccc1[N+]([O-])=O
(2)Std. InChI: InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)
(3)Std. InChIKey: WCBVUETZRWGIJQ-UHFFFAOYSA-N