2770166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 3 5 8 15 8 16 17 6 7 9 10 11 12 13 14 2 1 2 1 1 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 3.403 5.135 4.269 2.5369 6.001 6.8671 6.001 3.403 6.5571 7.404 7.1771 6.621 6.001 5.381 4.269 2 2.5369 -1.25 -0.25 0.25 0.25 0.25 -0.25 1.25 -0.25 -0.7869 -0.56 0.2869 1.25 1.87 1.25 0.87 -0.06 0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0630000400000000000000000000000000000000000000000000000000000000000001C041800000008088100000300006200002401002000001000000000010400001000000000000000000000001008000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (isopropylideneamino)thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (propan-2-ylideneamino)thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (propan-2-ylideneamino)thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (propan-2-ylideneamino)thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(propan-2-ylideneamino)thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (isopropylideneamino)thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FQUDPIIGGVBZEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.05171847 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H9N3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=NNC(=S)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=NNC(=S)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 131.05171847 8 0 0 0 0 0 0 0 1 -1