65277077 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 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 3 10 8 10 8 9 10 25 6 7 8 19 7 20 21 22 23 11 12 24 13 26 27 14 15 28 29 30 16 31 17 32 18 33 18 34 35 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 4 11 12 24 3 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 3.7891 5.4071 4.0981 4.5981 5.6859 6.5994 5.7904 5.0981 3.732 4.5981 2.866 3.732 2 4.5981 2.866 4.5981 2.866 3.732 6.076 6.9461 7.0454 6.0622 5.1944 3.732 5.135 3.2646 2.4675 1.69 1.4631 2.31 5.135 2.3291 5.135 2.3291 3.732 1.1666 1.1666 2.1176 -0.4212 2.9267 3.3334 3.9212 2.1176 -0.9212 0.5788 -0.4212 -1.9212 -0.9212 -2.4212 -2.4212 -3.4212 -3.4212 -3.9212 2.4448 2.8194 3.7641 4.4784 4.0921 -0.3012 -0.7312 0.0538 0.0538 -0.3843 -1.2312 -1.4581 -2.1112 -2.1112 -3.7312 -3.7312 -4.5412 8 8 8 8 8 3 8 8 8 8 8 8 1 1 2 2 3 9 12 12 14 15 16 17 3 10 8 10 8 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073000040000000000000000000180000016000000030000000000000000001C000001C04104000000D28C11B04331086C81000A4022262240082D0092000A90988803804888828228099118420086890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-<I>N</I>-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-(1-phenylpropyl)-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(1-phenylpropyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N3S/c1-2-12(10-6-4-3-5-7-10)15-14-16-13(17-18-14)11-8-9-11/h3-7,11-12H,2,8-9H2,1H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJQUQGNNGTWCHE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.11431873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)NC2=NC(=NS2)C3CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)NC2=NC(=NS2)C3CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.11431873 18 1 0 1 0 0 0 0 1 -1