2756 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 16 7 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 16 16 16 9 10 12 14 24 11 15 25 8 14 15 17 30 15 16 17 9 12 18 19 11 20 21 22 23 13 26 27 28 29 31 32 33 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 3 1 2 1 1 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 3.4901 2.809 4.2589 2.309 4.4399 2.8576 3.6265 3.309 3.8968 4.0778 3.6711 3.618 4.5691 2 3.8522 2.4509 4.0332 4.3275 4.4108 4.5085 4.5918 3.2404 3.1571 2.809 4.8755 4.3775 5.1588 4.7607 1.4103 5.0566 3.0173 2.1987 1.8845 -1.0999 -4.3613 1.4317 -2.8225 3.1542 2.4497 4.9813 -2.8225 -2.0135 -0.2909 0.6226 -3.7735 -4.0826 -3.7735 2.3452 3.3633 4.0678 -2.4594 -1.6668 -0.7369 0.0558 1.0686 0.2759 -4.9813 1.3669 -4.6722 -4.2741 -3.4929 -3.9651 3.0894 3.6155 3.9297 3.1111 8 8 8 8 8 2 2 4 4 8 12 14 8 14 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371E0738000400000000000000000000000000160000000000000000000000000018000001C04100000000808C55604879016C99008B0010461640000802D9110B00159803850008048006008001400000810026000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]guanidine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]guanidine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 AQIXAKUUQRKLND-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 252.115716 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C10H16N6S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 252.33924 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=C(N=CN1)CSCCNC(=NC)NC#N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=C(N=CN1)CSCCNC(=NC)NC#N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 114 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 252.115716 17 0 0 0 0 0 0 0 1 6