4284157 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 38 39 40 16 16 8 7 7 7 6 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 10 17 18 19 9 18 37 6 18 39 19 40 9 11 12 20 10 13 14 21 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 16 36 17 19 38 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 4.5823 6.6804 3.2163 5.8144 4.9483 4.9483 6.6804 2.9945 6.6804 3.5823 7.5464 5.8144 3.4013 2 3.2733 4.0823 4.8913 5.8144 4.0823 6.6804 2.7424 6.8924 7.291 7.8564 8.0833 7.2364 6.1244 5.2774 5.5044 2.8349 3.6534 3.9677 2.0648 1.3834 1.9352 2.6836 5.2774 5.481 4.4114 5.4853 -2.9081 1.1307 0.1307 2.6307 1.1307 0.1307 4.1307 -3.7172 3.1307 -2.9081 4.6307 4.6307 -4.6307 -3.6126 -1.9571 -1.3693 -1.9571 1.6307 -0.3693 4.7507 -3.1508 2.5481 3.2384 4.0938 4.9407 5.1676 5.1676 4.9407 4.0938 -4.8829 -5.1971 -4.3785 -2.996 -3.5478 -4.2292 -1.7655 2.9407 -1.7655 1.4407 -0.1793 8 8 8 8 8 1 1 10 15 16 10 17 15 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 321 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000D00C5D804B30182E200088C022152100083008024081B56A8990804C8882032A095118401007090022889871808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-isobutyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[[oxo-(5-propan-2-yl-3-thiophenyl)methyl]amino]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-isobutyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H21N3OS2/c1-8(2)6-14-13(18)16-15-12(17)10-5-11(9(3)4)19-7-10/h5,7-9H,6H2,1-4H3,(H,15,17)(H2,14,16,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OGJLWXUTCHFMJH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.11260465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H21N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=S)NNC(=O)C1=CSC(=C1)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=S)NNC(=O)C1=CSC(=C1)C(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 2021.05.07 299.11260465 19 0 0 0 0 0 0 0 1 -1