Free Chemical Databases
-
[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 422.58788 [g/mol] Molecular Formula C18H22N4O2S3 XLogP 5.2 H-Bond Donor 2 H-Bond Acceptor 6 Rotatable Bond Count 8 Tautomer Count 6 Exact Mass 422.090488 MonoIsotopic Mass 422.090488 Topological Polar Surface Area 82.9 Heavy Atom Count 27 Formal Charge 0 Complexity 615 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: N-[(C-methylsulfanyl-N-phenylsulfonylcarbonimidoyl)amino]-N'-(4-propan-
2-ylphenyl)-1-sulfanylmethanimidamide
Canonical SMILES: CC(C)C1=CC=C(C=C1)N=C(NNC(=NS(=O)(=O)C2=CC=CC=C2)SC)S
InChI: InChI=1/C18H22N4O2S3/c1-13(2)14-9-11-15(12-10-14)19-17(25)20-21-18(26-3)
22-27(23,24)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,21,22)(H2,19,20,
25)/f/h20-21,25H/b19-17-,22-18-
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