5172669 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 16 16 8 7 7 7 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 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 16 17 17 17 14 16 11 15 9 11 27 6 11 29 15 30 8 9 18 19 10 20 21 22 23 24 25 26 13 15 16 14 28 17 31 32 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 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 3.5878 5.6859 2.2218 4.8198 3.9538 3.9538 5.6859 6.5519 5.6859 6.5519 4.8198 3.0878 2.2788 2.5878 3.0878 3.8968 2 5.4738 5.0753 6.7639 7.1625 5.8979 6.2964 7.1719 6.5519 5.9319 4.2829 1.6891 3.4169 4.4908 4.4865 1.4984 1.6356 2.5016 -3.8649 0.1739 -0.8261 1.6739 0.1739 -0.8261 3.1739 3.6739 2.1739 4.6739 0.6739 -2.3261 -2.9139 -3.8649 -1.3261 -2.9139 -4.6739 3.7565 3.0663 3.0913 3.7816 1.5913 2.2816 4.6739 5.2939 4.6739 1.9839 -2.7223 0.4839 -1.1361 -2.7223 -4.3095 -5.1755 -5.0384 8 8 8 8 8 1 1 12 12 13 14 16 13 16 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 273 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 3 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 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000C00C5D804B30182E200088C022152100083008024081B56A8990804C8882032A095118401007090022889861800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-methylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17N3OS2/c1-3-4-5-12-11(16)14-13-10(15)9-6-8(2)17-7-9/h6-7H,3-5H2,1-2H3,(H,13,15)(H2,12,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RZHQRHLUCMJPHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.08130452 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H17N3OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=S)NNC(=O)C1=CSC(=C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=S)NNC(=O)C1=CSC(=C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.08130452 17 0 0 0 0 0 0 0 1 6