2(1H)-Pyrimidinethi...

2(1H)-Pyrimidinethione,tetrahydro-5-hydroxy-(CAS No. 55107-70-5)

2(1H)-Pyrimidinethione,tetrahydro-5-hydroxy-(CAS No. 55107-70-5)

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2(1H)-Pyrimidinethione,tetrahydro-5-hydroxy- 55107-70-5 98%

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Details:

【Name】
2(1H)-Pyrimidinethione,tetrahydro-5-hydroxy-
【Iupac name】
5-hydroxy-1,3-diazinane-2-thione
【CAS Registry number】
55107-70-5
【Synonyms】
5-Hydroxy-1,3-diazinane-2-thione
5-Hydroxy-1H-hexahydropyrimidine-2-thione
5-Hydroxytetrahydropyrimidine-2(1H)-thione
5-Hydroxytetrahydropyrimidine-2-thione
NSC 511368
NSC 521574
Tetrahydro-5-hydroxy-2(1H)-pyrimidinethione
【Molecular Formula】
C4H8 N2 O S (Products with the same molecular formula)
【Molecular Weight】
132.1841
【Inchi】
InChI=1/C4H8N2OS/c7-3-1-5-4(8)6-2-3/h3,7H,1-2H2,(H2,5,6,8)
【Canonical SMILES】
C1C(CNC(=S)N1)O
Chemical and Physical Properties
【Density】
1.38g/cm3
【Boiling Point】
246.7°C at 760 mmHg
【Refractive Index】
1.643
【Flash Point】
103°C
【Computed Properties】
Molecular Weight:132.18412 [g/mol]
Molecular Formula:C4H8N2OS
XLogP3-AA:-0.9
H-Bond Donor:3
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:132.035734
MonoIsotopic Mass:132.035734
Topological Polar Surface Area:76.4
Heavy Atom Count:8
Formal Charge:0
Complexity:96.2
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:2
Feature 3D Donor Count:3
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

 

 

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