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Thiosildenafil

CAT: 0926-EUA07379-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-EUA07379-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
479073-79-5
MDL Number
MFCD11977921
Smiles
CCCC1=NN (C2=C1NC (=NC2=S) C3=C (C=CC (=C3) S (=O) (=O) N4CCN (CC4) C) OCC) C
Molecular Formula
C22H30N6O3S2
Molecular Weight
490.64 g/mol
Controlled
No

Chemical Information

Thiosildenafil

structure in first source

CAS Number479073-79-5
PubChem CID10228242
IUPAC Name5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
Molecular FormulaC22H30N6O3S2
Molecular Weight490.6
XLogP2.1
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity840
SMILES
CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
InChI
InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)
InChIKey
LJUBVCQVNMLSTQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thiosildenafil
CAS: 479073-79-5
CID: 10228242
Formula: C22H30N6O3S2
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass490.18208119
Monoisotopic Mass490.18208119
Topological Polar Surface Area133 Ų
Heavy Atom Count33
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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