17373321 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 35 16 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 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 16 17 18 18 18 12 16 17 13 7 12 28 6 12 29 13 30 8 9 19 10 20 21 11 22 23 11 24 25 26 27 14 15 17 16 31 18 32 33 34 35 2 1 1 2 1 1 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 35 5.6859 3.5878 2.2218 4.8198 3.9538 3.9538 5.6859 5.7904 6.5994 6.7685 7.2685 4.8198 3.0878 3.0878 2.2788 2.5878 3.8968 2 5.1659 5.7256 5.1704 6.2894 7.101 7.3349 6.577 7.6834 7.7701 4.2829 3.4169 4.4908 1.6891 4.4865 1.4984 1.6356 2.5016 0.8227 -3.2161 -0.1773 2.3227 0.8227 -0.1773 2.8227 3.8172 2.416 4.0252 3.1591 1.3227 -0.6773 -1.6773 -2.2651 -3.2161 -2.2651 -4.0252 3.1604 4.4338 3.8172 1.879 2.0516 4.2773 4.6148 2.6984 3.5236 2.6327 1.1327 -0.4873 -2.0735 -2.0735 -3.6607 -4.5267 -4.3896 8 8 8 8 8 2 2 14 14 15 16 17 15 17 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 318 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07320006000000000000000000000000001A2000000000000000000000000018000001E04180000000C28C5D804B30182E200088C022152100083008024081B56A8990804C8882032A095118401007090022889861800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-cyclopentyl-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-cyclopentyl-3-[(5-methylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-cyclopentyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H17N3OS2/c1-8-6-9(7-18-8)11(16)14-15-12(17)13-10-4-2-3-5-10/h6-7,10H,2-5H2,1H3,(H,14,16)(H2,13,15,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XQRMPRPOQFNELL-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 2021.05.07 283.08130452 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NNC(=S)NC2CCCC2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NNC(=S)NC2CCCC2 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 2021.05.07 283.08130452 18 0 0 0 0 0 0 0 1 -1