1.0 2020-04-27 16:53:31 UTC 2021-01-04 18:49:14 UTC CDB005765 2-Thiocyanatodiphenylamine 2-Thiocyanatodiphenylamine also known as (2-anilinophenyl) thiocyanate or 2-Anilinophenyl thiocyanate belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-Thiocyanatodiphenylamine is a constituent of cannabis smoke and is formed during the combustion of cannabis (https://doi.org/10.1007/978-1-59259-947-9_2). Thiocyanate 2-anilinophenyl ester Thiocyanate, O-anilinophenyl ester C13H10N2S 226.3 226.0565 {[2-(phenylamino)phenyl]sulfanyl}formonitrile {[2-(phenylamino)phenyl]sulfanyl}formonitrile N#CSC1=CC=CC=C1NC1=CC=CC=C1 InChI=1S/C13H10N2S/c14-10-16-13-9-5-4-8-12(13)15-11-6-2-1-3-7-11/h1-9,15H CMJVGJCIBWJCTK-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Aryl thioethers Organic compounds Organosulfur compounds Thioethers Aryl thioethers Aromatic homomonocyclic compounds Aniline and substituted anilines Hydrocarbon derivatives Organopnictogen compounds Secondary amines Sulfenyl compounds Thiocyanates Amine Aniline or substituted anilines Aromatic homomonocyclic compound Aryl thioether Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organonitrogen compound Organopnictogen compound Secondary amine Sulfenyl compound Thiocyanate logp 3.85 ALOGPS logs -3.70 ALOGPS logp 3.71 ChemAxon pka_strongest_acidic 18.66 ChemAxon pka_strongest_basic -0.67 ChemAxon iupac {[2-(phenylamino)phenyl]sulfanyl}formonitrile ChemAxon average_mass 226.3 ChemAxon mono_mass 226.0565 ChemAxon smiles N#CSC1=CC=CC=C1NC1=CC=CC=C1 ChemAxon formula C13H10N2S ChemAxon inchi InChI=1S/C13H10N2S/c14-10-16-13-9-5-4-8-12(13)15-11-6-2-1-3-7-11/h1-9,15H ChemAxon inchikey CMJVGJCIBWJCTK-UHFFFAOYSA-N ChemAxon polar_surface_area 35.82 ChemAxon refractivity 68.41 ChemAxon polarizability 23.82 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 534147 614515