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

C13H12Cl2N2OS — CID 83954718

IUPAC5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2OS/c1-2-11-9(12(18)17-13(19)16-11)5-7-3-4-8(14)6-10(7)15/h3-4,6H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyFGTZFHNBKVXGIM-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.89
Rot. Bonds3

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

5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83954718) has the molecular formula C13H12Cl2N2OS and a molecular weight of 315.23 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83954718
Molecular FormulaC13H12Cl2N2OS
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2OS/c1-2-11-9(12(18)17-13(19)16-11)5-7-3-4-8(14)6-10(7)15/h3-4,6H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyFGTZFHNBKVXGIM-UHFFFAOYSA-N
XLogP3.89
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954837
5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952902
6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 112720693
5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950328
2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476244
6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953879
5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 66490650
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
ethyl 5-[(2,4-dichlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 129080156
5-[(2,4-dichlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 3779331
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312
2-[(2,4-dichlorophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 135978205

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83954718) is 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FGTZFHNBKVXGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS/c1-2-11-9(12(18)17-13(19)16-11)5-7-3-4-8(14)6-10(7)15/h3-4,6H,2,5H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 315.23 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83954718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).