6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

C13H13ClN2OS — CID 86576159

IUPAC6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2ccc(Cl)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H13ClN2OS/c1-2-10-11(15-13(18)16-12(10)17)7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeySDESGGGLUDLXTN-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.24
Rot. Bonds3

About 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 86576159) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID86576159
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2ccc(Cl)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H13ClN2OS/c1-2-10-11(15-13(18)16-12(10)17)7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeySDESGGGLUDLXTN-UHFFFAOYSA-N
XLogP3.24
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 86576159) is 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1c(Cc2ccc(Cl)cc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SDESGGGLUDLXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-2-10-11(15-13(18)16-12(10)17)7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 280.78 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 86576159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).