4646915 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 8 9 9 10 10 10 12 12 12 13 15 15 16 16 16 17 13 17 11 14 9 11 27 6 11 28 14 30 8 9 18 19 10 22 23 20 21 24 25 26 13 15 16 14 17 29 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 2 1 1 1 2 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 4.5691 6.3582 2.894 5.4921 4.6261 4.6261 6.3582 7.2242 6.3582 7.2242 5.4921 2.9511 3.7601 3.7601 3.2601 2 4.2601 6.1461 5.7476 6.5702 6.9687 7.4362 7.8348 7.8442 7.2242 6.6042 4.9552 4.0892 2.8956 5.163 2.1916 1.4103 1.8084 4.6245 -3.3184 -0.2306 -1.2306 1.2694 -0.2306 -1.2306 2.7694 3.2694 1.7694 4.2694 0.2694 -3.3184 -2.7306 -1.7306 -4.2694 -3.0094 -4.2694 3.352 2.6618 1.1868 1.8771 2.6868 3.3771 4.2694 4.8894 4.2694 1.5794 0.0794 -4.771 -1.5406 -2.4197 -2.8178 -3.599 -4.771 8 8 8 8 8 1 1 12 12 15 13 17 13 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000C00C5D804B30182E200088C022152100083008024081B5EA8990804C8882032A095118401007090022889061800000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[[(3-methyl-2-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(3-methylthiophen-2-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17N3OS2/c1-3-4-6-12-11(16)14-13-10(15)9-8(2)5-7-17-9/h5,7H,3-4,6H2,1-2H3,(H,13,15)(H2,12,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BEUOYGRJJNAAPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.08130452 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H17N3OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=S)NNC(=O)C1=C(C=CS1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=S)NNC(=O)C1=C(C=CS1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.08130452 17 0 0 0 0 0 0 0 1 6