6621516 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 16 16 8 7 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 1 2 3 4 4 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 16 17 17 18 18 19 6 7 15 12 12 15 29 13 15 30 14 16 9 10 11 20 12 21 22 23 24 25 26 27 28 14 17 16 18 19 31 19 32 33 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 7.86 3.732 2.866 4.5981 5.4641 7.2764 7.2764 2.866 3.732 2.866 2 3.732 5.4641 6.3301 4.5981 6.3301 4.5981 5.4641 4.5981 2.866 4.3426 3.9441 3.486 2.866 2.246 1.69 1.4631 2.31 5.135 6.001 4.0611 5.4641 4.0611 -2.75 -0.75 0.75 0.75 -0.75 -1.9453 -3.5547 2.75 2.25 3.75 2.25 1.25 -1.75 -2.25 -0.25 -3.25 -2.25 -3.75 -3.25 2.13 2.1423 2.8326 3.75 4.37 3.75 2.7869 1.94 1.7131 1.06 -0.44 -1.94 -4.37 -3.56 8 8 8 8 8 8 8 8 8 8 1 1 6 7 13 13 14 16 17 18 6 7 14 16 14 17 16 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 351 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A00060000000000000000000000000016000000030000000000000005801F000001E04104000000D0881960033C0B2C00000AC01257250008200042112090898213074988860B2C0D1D194240868910248C8271000000800000000040000200000000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2,1,3-benzothiadiazol-4-ylamino)-sulfanylidenemethyl]-3-methylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-(piazthiol-4-ylthiocarbamoyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOUUBWCGJLOSMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.06090343 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14N4OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(=O)NC(=S)NC1=CC=CC2=NSN=C21 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(=O)NC(=S)NC1=CC=CC2=NSN=C21 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.06090343 19 0 0 0 0 0 0 0 1 -1