4848550 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 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 11 11 12 12 13 13 14 14 15 11 25 10 9 7 9 10 8 10 18 8 9 12 11 16 17 13 19 20 14 21 15 22 15 23 24 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 2.5369 4.269 6.001 5.135 6.001 6.8671 4.269 6.8671 6.001 5.135 3.403 7.761 7.761 8.6671 8.6671 3.8705 4.6675 6.001 3.8015 3.0044 7.7538 7.7538 9.2028 9.2028 2 -0.81 1.19 -1.81 -0.31 1.19 -0.31 -0.81 0.69 -0.81 0.69 -0.31 -0.8447 1.2247 -0.3308 0.7108 -1.285 -1.285 1.81 0.1649 0.1649 -1.4646 1.8446 -0.6429 1.0229 -0.5 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 6 8 12 13 14 9 10 8 10 8 9 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 283 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07320006000000000000000000000000000000000003C4000000000000000B10000001E04100000000C08C5D804B1C083C000048C02255250008200002502090888010864C888203AC0D591842188689702C8C9E71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(2-sulfanylethyl)-2-thioxo-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(2-mercaptoethyl)-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(2-sulfanylethyl)-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(2-sulfanylethyl)-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(2-mercaptoethyl)-2-thioxo-1H-quinazolin-4-one InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C10H10N2OS2/c13-9-7-3-1-2-4-8(7)11-10(15)12(9)5-6-14/h1-4,14H,5-6H2,(H,11,15) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 NKJDZUAGLHKAHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 238.023455 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H10N2OS2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 238.3292 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CCS SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CCS Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 65.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 238.023455 15 0 0 0 0 0 0 0 1 5