9718585 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 16 8 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 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 10 23 5 9 10 7 10 26 15 14 23 37 8 9 11 12 25 18 27 19 28 15 16 17 20 21 29 20 30 21 31 22 34 22 35 32 33 36 24 38 39 40 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 5 -1 3 15 13 29 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 6.4302 7.2682 4.6701 5.1701 4.6701 5.5361 4.1701 3.5823 3.8611 5.4791 2.5878 3.989 5.5361 5.5361 5.5361 4.6701 6.4021 2 3.4013 4.6701 6.4021 2.4067 6.4021 6.4021 3.2714 5.5345 2.3356 4.6056 6.073 4.1332 6.9391 4.1332 6.9391 1.3834 3.6534 2.0423 4.9992 7.0221 6.4021 5.7821 -1.7436 4.0352 -1.4648 -3.0036 -0.4648 4.0352 -3.0036 -3.8126 -2.0526 -2.0526 -3.7081 -4.7262 1.0352 3.0352 0.0352 1.5352 1.5352 -4.5171 -5.5352 2.5352 2.5352 -5.4307 4.5352 5.5352 -1.861 -3.5052 -3.1417 -4.791 -0.2748 1.2252 1.2252 2.8452 2.8452 -4.4523 -6.1016 -5.9323 4.3452 5.5352 6.1552 5.5352 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 8 8 11 12 13 13 14 14 16 17 18 19 9 10 7 10 9 11 12 18 19 16 17 20 21 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 531 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA000400000000000000000000000000100000000306000000000000000014000001E04180000000C08C1980433C082C00000AC02357750009200002102090C88002864988820A2C09191842008789C02C8C8071080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-(5-phenyl-2-thioxo-1H-imidazol-3-yl)iminomethyl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[(<I>E</I>)-(5-phenyl-2-sulfanylidene-1<I>H</I>-imidazol-3-yl)iminomethyl]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(E)-(4-phenyl-2-thioxo-4-imidazolin-1-yl)iminomethyl]phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16N4OS/c1-13(23)20-16-9-7-14(8-10-16)11-19-22-12-17(21-18(22)24)15-5-3-2-4-6-15/h2-12H,1H3,(H,20,23)(H,21,24)/b19-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MULSFTBNDUSDTI-YBFXNURJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.10448232 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)C=NN2C=C(NC2=S)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)/C=N/N2C=C(NC2=S)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.10448232 24 0 0 0 1 1 0 0 1 -1