645728 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 16 8 7 7 7 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 2 3 3 3 4 4 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 5 17 15 12 15 29 5 16 7 8 9 18 10 11 19 20 21 22 23 24 13 25 14 26 13 14 27 28 16 17 30 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 3.232 4.5981 2.866 4.5411 4.232 2.866 2.866 2 3.732 2 3.732 2.866 2 3.732 3.732 3.732 2.923 2.866 1.69 1.4631 2.31 3.422 4.269 4.042 1.4631 4.269 1.4631 4.269 2.3291 2.3334 3.7694 0.7306 0.7306 2.8184 3.7694 -3.2694 -2.2694 -3.7694 -3.7694 -1.7694 -1.7694 -0.2694 -0.7694 -0.7694 1.2306 2.2306 2.8184 -3.8894 -3.2325 -4.0794 -4.3064 -4.3064 -4.0794 -3.2325 -2.0794 -2.0794 -0.4594 -0.4594 1.0406 2.6268 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 10 11 12 12 16 5 17 5 16 10 11 13 14 13 14 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 265 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073200040000000000000000000000000016000000030000000000000000001C000001E04184000000D0885DE00B2C192C00000AE03257250008224102702001888159064C8086022C09191942008609400C8C8871080C00E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-isopropylphenyl)thiadiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-propan-2-ylphenyl)-4-thiadiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-propan-2-ylphenyl)-1,2,3-thiadiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-p-cumenylthiadiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H13N3OS/c1-8(2)9-3-5-10(6-4-9)13-12(16)11-7-17-15-14-11/h3-8H,1-2H3,(H,13,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWGIOCHDRCEZFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.07793322 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H13N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)NC(=O)C2=CSN=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=C(C=C1)NC(=O)C2=CSN=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.07793322 17 0 0 0 0 0 0 0 1 -1