Compound Summary for: CID 3000714

Molecular Formula: C11H17N2NaO2S   Molecular Weight: 264.319649   InChIKey: AWLILQARPMWUHA-UHFFFAOYSA-M
Compound Information
CID 3000714
Create Date: 2005-06-24
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 264.319649 [g/mol]
Molecular FormulaC11H17N2NaO2S
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Exact Mass264.090843
MonoIsotopic Mass264.090843
Topological Polar Surface Area96.6
Heavy Atom Count17
Formal Charge0
Complexity341
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;5-ethyl-6-oxo-5-pentan-2-yl-2-sulfanylidenepyrimidin-4-olate
InChIInChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyAWLILQARPMWUHA-UHFFFAOYSA-M
Canonical SMILESCCCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]
Isomeric SMILESCCCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]
Old Version Substance Information