6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione

C12H11ClN2O2S — CID 2743507

IUPAC6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSCc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C12H11ClN2O2S/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17)
InChIKeyAZLOCCZLMKJZSO-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.15
Rot. Bonds4

About 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione

6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione (PubChem CID 2743507) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
PubChem CID2743507
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSCc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C12H11ClN2O2S/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17)
InChIKeyAZLOCCZLMKJZSO-UHFFFAOYSA-N
XLogP2.15
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(4-chlorophenyl)ethylamino]-1H-pyrimidine-2,4-dione
CID 146025748
4-[2-(4-chlorophenyl)ethyl]-1,3-dihydroimidazol-2-one
CID 68839140
6-(4-chlorophenyl)sulfanyl-1H-pyrimidine-2,4-dione
CID 12886702
2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
CID 114790369
6-[2-(4-bromophenyl)ethyl]-1H-pyrimidine-2,4-dione
CID 82489974
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyridine-4-carboxylic acid
CID 71212307
6-(pyridin-2-ylsulfanylmethyl)-1H-pyrimidine-2,4-dione
CID 645005
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
CID 135729485
2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3462073
6-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrimidine-2,4-dione
CID 10661952
(4-chlorophenyl)methyl thiohypochlorite
CID 57103251

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione (CID 2743507) is 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione is O=c1cc(CSCc2ccc(Cl)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is AZLOCCZLMKJZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione?
6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 282.75 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2743507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).