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

C12H11FN2O2S — CID 40646046

IUPACS-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate
SMILESC[C@H]1CC(=O)NC(SC(=O)c2ccc(F)cc2)=N1
InChIInChI=1S/C12H11FN2O2S/c1-7-6-10(16)15-12(14-7)18-11(17)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15,16)/t7-/m0/s1
InChIKeyHWTWQKHVOJEDDS-ZETCQYMHSA-N
MW266.30 g/mol
LogP1.96
Rot. Bonds1

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

S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate (PubChem CID 40646046) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate
PubChem CID40646046
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC NameS-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate
SMILESC[C@H]1CC(=O)NC(SC(=O)c2ccc(F)cc2)=N1
InChIInChI=1S/C12H11FN2O2S/c1-7-6-10(16)15-12(14-7)18-11(17)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15,16)/t7-/m0/s1
InChIKeyHWTWQKHVOJEDDS-ZETCQYMHSA-N
XLogP1.96
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.96
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

S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate
CID 40642523
4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 4081638
(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40642535
(4R)-4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40640677
4-fluorobenzoic acid;pyrrolidine-2,5-dione
CID 174629603
2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 4113681
N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 4065657
(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40617400
4-[3-(4-fluorophenyl)-3-oxopropyl]-3-methylpiperazine-2,6-dione
CID 66062553
S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate
CID 5074243
4-(2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
CID 43638344
4-fluoro-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 2098476

Frequently Asked Questions

What is the IUPAC name of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate?
The IUPAC name of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate (CID 40646046) is S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate?
The canonical SMILES for S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate is C[C@H]1CC(=O)NC(SC(=O)c2ccc(F)cc2)=N1.
What is the InChIKey of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate?
The InChIKey is HWTWQKHVOJEDDS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-6-10(16)15-12(14-7)18-11(17)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15,16)/t7-/m0/s1.
What are the key properties of S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate?
S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate has a molecular weight of 266.30 g/mol, XLogP of 1.96, 1 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] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 40646046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).