65869 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 43 35 16 16 16 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 24 23 5 6 7 13 14 18 24 25 22 31 15 22 19 25 25 26 26 40 41 26 42 43 16 17 15 27 28 29 30 20 32 21 33 19 34 35 24 23 36 23 37 38 39 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 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 43 3 3 5.5981 7.5468 4 2 3 3.866 7.3776 9.0413 10.6236 9.2224 3 4.732 4.732 3.866 2.134 5.5981 6.4641 3.866 2.134 3.866 3 6.5686 8.0468 9.6291 4.52 4.1215 4.9441 5.3426 2.4631 4.403 1.597 5.386 4.9875 4.403 1.597 4.403 6.1079 10.988 10.8758 9.5868 8.6057 -6.228 -2.228 2.272 4.9744 -2.228 -2.228 -1.228 0.272 3.3652 4.0039 4.7084 5.7264 -3.228 1.772 0.772 -3.728 -3.728 3.272 3.772 -4.728 -4.728 -0.728 -5.228 4.7665 4.1084 4.8129 2.3546 1.6643 0.1894 0.8796 -0.918 -3.418 -3.418 3.8546 3.1643 -5.038 -5.038 -1.038 5.1814 5.2099 4.1419 6.228 5.7912 8 8 8 8 8 8 8 8 8 8 8 4 4 9 9 13 13 16 17 19 20 21 24 25 19 25 16 17 20 21 24 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B00060100000000000000000000000016000000030000000000000000001C000001C0450400001A808C55604B1919248100AA4012463647042F0B9610A3C08889C1020A8882022A01110802000208002288A370000000000010000000000000002000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)sulfonyl-N'-[2-[(2-guanidinothiazol-4-yl)methylsulfanyl]ethyl]formamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-4-thiazolyl]methylthio]ethyl]methanimidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-bromophenyl)sulfonyl-<I>N</I>&apos;-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[2-[[2-[bis(azanyl)methylideneamino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N-(4-bromophenyl)sulfonyl-methanimidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-brosyl-N'-[2-[(2-guanidinothiazol-4-yl)methylthio]ethyl]formamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZQHFZHPUZXNPMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.97585 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H17BrN6O2S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 198 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.97585 26 0 0 0 0 0 0 0 1 -1