3354813 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 9 9 9 10 10 10 12 12 12 13 13 14 16 17 17 17 14 16 11 15 8 11 27 6 11 28 15 30 8 9 10 18 19 20 21 22 23 24 25 26 13 15 16 14 29 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 5.6859 6.5519 4.8198 4.8198 3.0878 2.2788 2.5878 3.0878 3.8968 2 5.6859 5.8979 6.2964 6.8619 7.0888 6.2419 5.1298 4.2829 4.5098 4.2829 3.4169 1.6891 4.4908 4.4865 1.4984 1.6356 2.5016 -3.3649 0.6739 -0.3261 2.1739 0.6739 -0.3261 3.6739 2.6739 4.1739 4.1739 1.1739 -1.8261 -2.4139 -3.3649 -0.8261 -2.4139 -4.1739 4.2939 2.0913 2.7816 3.637 4.4839 4.7109 4.7109 4.4839 3.637 2.4839 0.9839 -2.2223 -0.6361 -2.2223 -3.8095 -4.6755 -4.5384 8 8 8 8 8 1 1 12 12 13 14 16 13 16 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000D00C5D804B30182E200088C022152100083008024081B56A8990804C8882032A095118401007090022889861800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-isobutyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[(5-methylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-isobutyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17N3OS2/c1-7(2)5-12-11(16)14-13-10(15)9-4-8(3)17-6-9/h4,6-7H,5H2,1-3H3,(H,13,15)(H2,12,14,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FXNFTLBRFLVLST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.08130452 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H17N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NNC(=S)NCC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NNC(=S)NCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.08130452 17 0 0 0 0 0 0 0 1 -1