17373242 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 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 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 8 9 9 11 11 11 12 12 12 13 15 15 15 8 13 14 10 11 14 22 6 10 24 14 25 8 9 12 10 13 16 15 17 18 19 20 21 23 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 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 4.5691 6.3582 2.894 5.4921 4.6261 4.6261 2.9511 3.7601 3.2601 3.7601 6.3582 2 4.2601 5.4921 6.3582 2.8956 6.5702 6.9687 2.1916 1.4103 1.8084 4.9552 4.6245 5.163 4.0892 6.9782 6.3582 5.7382 -2.5684 0.5194 -0.4806 2.0194 -0.4806 0.5194 -2.5684 -1.9806 -3.5194 -0.9806 2.5194 -2.2594 -3.5194 1.0194 3.5194 -4.021 1.9368 2.6271 -1.6697 -2.0678 -2.849 2.3294 -4.021 -0.7906 0.8294 3.5194 4.1394 3.5194 8 8 8 8 8 1 1 7 7 9 8 13 8 9 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 248 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 00000371C0732000600000000000000000000000000120000000000000000000000000018000001E04180000000C00C5D804B30182E200088C022152100083008024081B5EA8990804C8882032A095118001007090022889061800000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-[[(3-methyl-2-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-[(3-methylthiophen-2-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13N3OS2/c1-3-10-9(14)12-11-8(13)7-6(2)4-5-15-7/h4-5H,3H2,1-2H3,(H,11,13)(H2,10,12,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GLNKQEBJUYASRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.05000439 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H13N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=S)NNC(=O)C1=C(C=CS1)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=S)NNC(=O)C1=C(C=CS1)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 2021.05.07 243.05000439 15 0 0 0 0 0 0 0 1 -1