73948 1 2 3 4 5 6 7 8 9 10 11 12 8 7 7 7 7 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 4 6 7 5 6 8 9 10 11 12 2 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 4.269 5.135 3.403 6.001 2.5369 4.269 5.135 3.403 6.538 6.001 2 2.5369 -1.06 0.44 0.44 -0.06 -0.06 -0.06 1.06 1.06 0.25 -0.68 0.25 -0.68 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 45.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 000003718003A0000000000000000000000000000000000000000000000000000000000000000006001800000000000000000100006200000800000010000000000000020620000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-diaminourea IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-diaminourea IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-diaminourea IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-bis(azanyl)urea IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-diaminourea InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XEVRDFDBXJMZFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.054161 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 CH6N4O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.08454 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(=O)(NN)NN SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(=O)(NN)NN Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 93.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 90.054161 6 0 0 0 0 0 0 0 1 2