3004617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 3 3 4 4 4 5 6 8 8 9 9 11 11 12 12 7 10 7 8 11 7 10 16 13 14 9 15 10 17 12 18 13 14 2 2 1 1 1 1 1 1 3 3 2 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2 3.732 3.732 2.866 4.5981 6.3301 2.866 4.5981 4.5981 3.732 3.732 4.5981 4.5981 5.4641 5.135 2.3291 5.135 3.1951 0.25 3.25 0.25 1.75 -3.25 -0.25 0.75 0.75 1.75 2.25 -0.75 -1.25 -2.25 -0.75 0.44 2.06 2.06 -1.06 8 8 8 8 8 8 3 3 4 4 8 9 7 8 7 10 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 427 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 000003718073A000400000000000000000000000000000000000200000000000000000000000001E04100000000C00C18004010003C000009C0621565000A000000002090800000800408080000000000000000811020000C00000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[(4-oxo-2-thioxo-pyrimidin-1-yl)methylene]propanedinitrile IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[(4-oxo-2-sulfanylidene-1-pyrimidinyl)methylidene]propanedinitrile IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methylidene]propanedinitrile IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[(4-oxidanylidene-2-sulfanylidene-pyrimidin-1-yl)methylidene]propanedinitrile IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[(4-keto-2-thioxo-pyrimidin-1-yl)methylene]malononitrile InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C8H4N4OS/c9-3-6(4-10)5-12-2-1-7(13)11-8(12)14/h1-2,5H,(H,11,13,14) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 YKTUFJMSKXHDBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 204.010582 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C8H4N4OS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 204.20856 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CN(C(=S)NC1=O)C=C(C#N)C#N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CN(C(=S)NC1=O)C=C(C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 204.010582 14 0 0 0 0 0 0 0 1 3