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S-Propyl-2-thiobarbituric Acid

CAT: 0572-TRC-P838350-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P838350-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
145783-12-6
Hazard Statement
Causes skin irritation.
Smiles
CCCSC1=NC(=CC(=O)N1)O
Molecular Formula
C7 H10 N2 O2 S
Molecular Weight
186.23
InChI
InChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h4H,2-3H2,1H3,(H2,8,9,10,11)
Additionnal Information
IUPAC name: 4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-(Propylthio)pyrimidine-4,6-diol
CAS Number145783-12-6
PubChem CID3722602
IUPAC Name4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one
Molecular FormulaC7H10N2O2S
Molecular Weight186.23
XLogP1
Topological Polar Surface Area87
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity248
SMILES
CCCSC1=NC(=CC(=O)N1)O
InChI
InChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKey
JNDANYQUROGPBP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Propylthio)pyrimidine-4,6-diol
CAS: 145783-12-6
CID: 3722602
Formula: C7H10N2O2S
MW: 186.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.23
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass186.04629874
Monoisotopic Mass186.04629874
Topological Polar Surface Area87 Ų
Heavy Atom Count12
Formal Charge0
Complexity248
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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