9-benzyl-1,3-dimethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione 5426-69-7

Details:

【Name】
9-benzyl-1,3-dimethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
【Iupac name】
9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
【CAS Registry number】
5426-69-7
【Synonyms】
MLS002638367
5426-69-7
NSC14314
AC1MW31J
HMS3086D09
NSC-14314
SMR001547853
9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
9-benzyl-1,3-dimethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
【Molecular Formula】
C14H14N4O2S (Products with the same molecular formula)
【Molecular Weight】
302.3516
【Inchi】
InChI=1/C14H14N4O2S/c1-16-11-10(12(19)17(2)14(16)20)15-13(21)18(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
【Canonical SMILES】
CN1C2=C(C(=O)N(C1=O)C)NC(=S)N2CC3=CC=CC=C3
【MOL File】
5426-69-7.mol
Chemical and Physical Properties
【Density】
1.48g/cm3
【Boiling Point】
420.1°C at 760 mmHg
【Refractive Index】
1.738
【Flash Point】
207.9°C
【Computed Properties】
Molecular Weight:302.35156 [g/mol]
Molecular Formula:C14H14N4O2S
XLogP3-AA:0.7
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:302.083746
MonoIsotopic Mass:302.083746
Topological Polar Surface Area:88
Heavy Atom Count:21
Formal Charge:0
Complexity:539
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:5