S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate

C13H14N2O2S — CID 40642590

IUPACS-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate
SMILESC[C@H]1CC(=O)NC(SC(=O)Cc2ccccc2)=N1
InChIInChI=1S/C13H14N2O2S/c1-9-7-11(16)15-13(14-9)18-12(17)8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15,16)/t9-/m0/s1
InChIKeyFVHLLGVIFKYZRT-VIFPVBQESA-N
MW262.33 g/mol
LogP1.75
Rot. Bonds2

About S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate

S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate (PubChem CID 40642590) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate
PubChem CID40642590
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameS-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate
SMILESC[C@H]1CC(=O)NC(SC(=O)Cc2ccccc2)=N1
InChIInChI=1S/C13H14N2O2S/c1-9-7-11(16)15-13(14-9)18-12(17)8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15,16)/t9-/m0/s1
InChIKeyFVHLLGVIFKYZRT-VIFPVBQESA-N
XLogP1.75
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40642535
2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 40571674
S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate
CID 40646046
S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate
CID 40642523
2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 4113681
4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 4081638
4-methyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 4657240
(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40617400
N-[(2S)-2-hydroxypropyl]-2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 40595577
(4R)-4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40640677
N-(2-hydroxyethyl)-2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 40617398
S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate
CID 13288303

Frequently Asked Questions

What is the IUPAC name of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate?
The IUPAC name of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate (CID 40642590) is S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate.
What is the SMILES notation for S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate?
The canonical SMILES for S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate is C[C@H]1CC(=O)NC(SC(=O)Cc2ccccc2)=N1.
What is the InChIKey of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate?
The InChIKey is FVHLLGVIFKYZRT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-7-11(16)15-13(14-9)18-12(17)8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15,16)/t9-/m0/s1.
What are the key properties of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate?
S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate has a molecular weight of 262.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate is sourced from PubChem (CID 40642590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).