56642948 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 16 8 7 7 7 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 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 18 18 18 19 19 20 20 17 18 11 4 16 28 17 17 32 33 7 8 9 10 12 11 16 14 21 13 22 13 15 23 24 15 25 26 27 19 29 30 20 31 34 35 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 4 -1 3 17 5 1 2 1 8 6 11 16 27 3 2 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 4.5981 5.4641 6.3301 6.3301 5.4641 8.0622 8.0622 7.1962 8.9561 7.1962 6.3301 8.9561 6.3301 9.8622 9.8622 7.1962 5.4641 3.732 2.866 2 8.949 7.1962 8.949 5.7932 10.3979 10.3979 7.7331 5.7932 3.3335 4.1306 2.866 4.9272 6.001 1.4631 2 -1.3623 1.1377 -0.3623 -1.3623 -2.8623 1.6377 2.6377 1.1377 1.103 3.1377 1.6377 3.1723 2.6377 1.6168 2.6585 0.1377 -1.8623 -1.8623 -1.3623 -1.8623 0.483 3.7577 3.7923 2.9477 1.3048 2.9705 -0.1723 -0.0523 -2.3373 -2.3373 -0.7423 -3.1723 -3.1723 -1.5523 -2.4823 8 8 8 8 8 8 6 6 7 9 12 14 7 9 12 14 15 15 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0732000400000000000000000000000000000000000304000000000000000810000001E04180000000C04C5D804B10080620008A802A05660001200006000100888810000C80820328015108020002080000889C70888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allyl-3-[[(Z)-(2-oxo-1-naphthylidene)methyl]amino]isothiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[[(Z)-(2-oxo-1-naphthalenylidene)methyl]amino]carbamimidothioic acid prop-2-enyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl <I>N</I>&apos;-[[(<I>Z</I>)-(2-oxonaphthalen-1-ylidene)methyl]amino]carbamimidothioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl N'-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]carbamimidothioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl N'-[[(Z)-(2-oxidanylidenenaphthalen-1-ylidene)methyl]amino]carbamimidothioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allyl-3-[[(Z)-(2-keto-1-naphthylidene)methyl]amino]isothiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15N3OS/c1-2-9-20-15(16)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,17H,1,9H2,(H2,16,18)/b13-10- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KQWVSBFTRBIEKB-RAXLEYEMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.09358328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCSC(=NNC=C1C(=O)C=CC2=CC=CC=C21)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCS/C(=N\N/C=C/1\C(=O)C=CC2=CC=CC=C21)/N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.09358328 20 0 0 0 2 2 0 0 1 -1