9951825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 24 9 17 10 18 11 35 36 12 37 38 17 39 40 18 41 42 25 26 11 13 12 14 15 16 21 27 22 28 23 29 24 30 19 20 20 25 26 23 31 24 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 17 1 5 19 20 25 1 1 18 2 6 20 19 26 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 4.269 5.135 2.5369 6.8671 6.001 3.403 6.8671 2.5369 4.269 5.135 3.403 6.001 5.135 4.269 3.403 6.001 5.135 4.269 5.135 4.269 5.135 4.269 4.269 5.135 6.001 3.403 5.672 3.732 2.866 6.538 5.672 3.732 4.269 5.135 2 2.5369 7.404 6.8671 6.538 6.001 2.866 3.403 -1.75 1.75 -2.75 2.75 -1.75 1.75 0.75 -0.75 -2.75 2.75 -3.25 3.25 -3.25 3.25 -4.25 4.25 -1.25 1.25 -0.25 0.25 -4.25 4.25 -4.75 4.75 0.25 -0.25 -2.94 2.94 -4.56 4.56 -4.56 4.56 -5.37 5.37 -3.06 -2.13 3.06 2.13 -1.44 -2.37 1.44 2.37 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 14 15 16 21 22 11 13 12 14 15 16 21 22 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B8000600000000000000000000000000000000000306000000000000000014000001C04100000000C0881500030C180400008900624424000A20000600A1008881C00648808A022A0919180200060900008C80F1000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,3E)-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylene]butanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,3E)-2,3-bis[amino-[(2-aminophenyl)thio]methylidene]butanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,3<I>E</I>)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,3E)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,3E)-2,3-bis[(2-aminophenyl)sulfanyl-azanyl-methylidene]butanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,3E)-2,3-bis[amino-[(2-aminophenyl)thio]methylene]succinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DVEXZJFMOKTQEZ-WHYMJUELSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.08778688 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16N6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N)S/C(=C(\C(=C(/SC2=CC=CC=C2N)\N)\C#N)/C#N)/N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.08778688 26 0 0 0 2 2 0 0 1 -1