4129448 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 36 37 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 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 11 11 12 12 12 13 13 13 14 16 18 18 18 11 16 15 17 9 15 28 6 15 36 17 37 8 9 19 20 10 21 22 23 24 25 26 27 12 14 18 29 30 14 16 17 31 32 33 34 35 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 2 1 1 1 1 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 36 37 3.5878 5.6859 2.2218 4.8198 3.9538 3.9538 5.6859 6.5519 5.6859 6.5519 2.5878 2 3.0878 2.2788 4.8198 3.8968 3.0878 2.4067 5.4738 5.0753 6.7639 7.1625 5.8979 6.2964 7.1719 6.5519 5.9319 4.2829 1.5693 1.486 1.6891 4.4865 1.8403 2.6589 2.9731 3.4169 4.4908 -3.4081 0.6307 -0.3693 2.1307 0.6307 -0.3693 3.6307 4.1307 2.6307 5.1307 -3.4081 -4.2172 -1.8693 -2.4571 1.1307 -2.4571 -0.8693 -5.1307 4.2133 3.523 3.5481 4.2384 2.0481 2.7384 5.1307 5.7507 5.1307 2.4407 -3.7712 -4.5639 -2.2655 -2.2655 -5.3829 -5.6971 -4.8785 0.9407 -0.6793 8 8 8 8 8 1 1 11 13 13 11 16 14 14 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 287 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000C00C5D804B30182E200088C022152100083008024081B56A8990804C8882032A095118401007090022889871808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-3-[[(5-ethyl-3-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-3-[(5-ethylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H19N3OS2/c1-3-5-6-13-12(17)15-14-11(16)9-7-10(4-2)18-8-9/h7-8H,3-6H2,1-2H3,(H,14,16)(H2,13,15,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGDVKYIUXRGZPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.09695459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H19N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=S)NNC(=O)C1=CSC(=C1)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=S)NNC(=O)C1=CSC(=C1)CC 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 2021.05.07 285.09695459 18 0 0 0 0 0 0 0 1 -1