S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate

C12H11ClN2O2S — CID 40642523

IUPACS-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate
SMILESC[C@@H]1CC(=O)NC(SC(=O)c2cccc(Cl)c2)=N1
InChIInChI=1S/C12H11ClN2O2S/c1-7-5-10(16)15-12(14-7)18-11(17)8-3-2-4-9(13)6-8/h2-4,6-7H,5H2,1H3,(H,14,15,16)/t7-/m1/s1
InChIKeyXFMZBTHAVLYYKO-SSDOTTSWSA-N
MW282.75 g/mol
LogP2.48
Rot. Bonds1

About S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate

S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate (PubChem CID 40642523) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate
PubChem CID40642523
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC NameS-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate
SMILESC[C@@H]1CC(=O)NC(SC(=O)c2cccc(Cl)c2)=N1
InChIInChI=1S/C12H11ClN2O2S/c1-7-5-10(16)15-12(14-7)18-11(17)8-3-2-4-9(13)6-8/h2-4,6-7H,5H2,1H3,(H,14,15,16)/t7-/m1/s1
InChIKeyXFMZBTHAVLYYKO-SSDOTTSWSA-N
XLogP2.48
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.48
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-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate
CID 40642590
S-chloro 3-chlorobenzenecarbothioate
CID 13107760
2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 40571674
benzoic acid;3-chlorobenzoic acid
CID 162034638
3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655536
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-chloro-N-[(4R)-4-(2,3-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655561
3-chloro-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120602026
4-(3-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986485
3-chloro-N-[(1R,2R)-2-ethylsulfanylcyclopentyl]benzamide
CID 95972451
(4S)-4-(3-chlorobenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884745
3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 40856134

Frequently Asked Questions

What is the IUPAC name of S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate?
The IUPAC name of S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate (CID 40642523) is S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate.
What is the SMILES notation for S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate?
The canonical SMILES for S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate is C[C@@H]1CC(=O)NC(SC(=O)c2cccc(Cl)c2)=N1.
What is the InChIKey of S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate?
The InChIKey is XFMZBTHAVLYYKO-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-5-10(16)15-12(14-7)18-11(17)8-3-2-4-9(13)6-8/h2-4,6-7H,5H2,1H3,(H,14,15,16)/t7-/m1/s1.
What are the key properties of S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate?
S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate has a molecular weight of 282.75 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate is sourced from PubChem (CID 40642523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).