448671 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 16 7 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 13 14 14 14 8 25 6 7 18 11 13 12 13 11 26 27 8 9 15 10 16 17 19 20 21 22 23 11 12 24 14 28 29 30 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 2 8 9 15 3 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 2 3.732 5.4641 6.3301 3.732 2.866 3.732 2.866 2 4.5981 4.5981 5.4641 6.3301 7.1962 2.866 3.1215 3.52 4.269 3.4766 3.0781 1.69 1.4631 2.31 5.4641 2 3.732 3.1951 6.8862 7.7331 7.5062 2.5 0.5 -2.5 -1 -2.5 1 -0.5 2 0.5 -1 -2 -0.5 -2 -2.5 0.38 -0.3923 -1.0826 0.81 1.8923 2.5826 1.0369 0.19 -0.0369 0.12 3.12 -3.12 -2.19 -3.0369 -2.81 -1.9631 8 8 8 8 3 8 8 3 3 4 4 6 10 10 11 13 12 13 9 11 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 167 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000C28C55B04AFB096C81004A002126764008080291100A00150A0384410800880404940040408081002C000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]propane-1-thiol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-amino-2-methyl-5-pyrimidinyl)methylamino]-1-propanethiol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propane-1-thiol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propane-1-thiol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methylamino]propane-1-thiol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]propane-1-thiol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BGGAKPFEDJLRDQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.10956770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H16N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C(=N1)N)CNC(C)CS SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(C(=N1)N)CNC(C)CS Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 64.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.10956770 14 1 0 1 0 0 0 0 1 -1