2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione

C13H12Cl2N2S — CID 106476244

IUPAC2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(Cc2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C13H12Cl2N2S/c1-2-10-7-13(18)17-12(16-10)5-8-3-4-9(14)6-11(8)15/h3-4,6-7H,2,5H2,1H3,(H,16,17,18)
InChIKeyPYQVVAJXIYTYFE-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.60
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione

2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476244) has the molecular formula C13H12Cl2N2S and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476244
Molecular FormulaC13H12Cl2N2S
Molecular Weight299.23 g/mol
Exact Mass298.01
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(Cc2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C13H12Cl2N2S/c1-2-10-7-13(18)17-12(16-10)5-8-3-4-9(14)6-11(8)15/h3-4,6-7H,2,5H2,1H3,(H,16,17,18)
InChIKeyPYQVVAJXIYTYFE-UHFFFAOYSA-N
XLogP4.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 94077004
2-[(2,4-dichlorophenyl)methyl]-4-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 135978205
2-[(2,4-dichlorophenyl)methyl]-5-hexyl-4-phenyl-1H-imidazole
CID 45380632
2-[(2,4-dichlorophenyl)methyl]-5-methyl-4-naphthalen-1-yl-1H-imidazole
CID 91201769
5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954718
2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475206
4-cyclopentyl-2-[(2,4-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 136729443
2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481391
2-[(2-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475189
5-[(2,4-dichlorophenyl)methyl]-2-methylsulfanyl-1H-imidazole
CID 137368675
5-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-1H-imidazole
CID 141255849

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione (CID 106476244) is 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(Cc2ccc(Cl)cc2Cl)[nH]1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is PYQVVAJXIYTYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2S/c1-2-10-7-13(18)17-12(16-10)5-8-3-4-9(14)6-11(8)15/h3-4,6-7H,2,5H2,1H3,(H,16,17,18).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 299.23 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).