2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

C12H10ClFN2S — CID 106475681

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(Cc2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C12H10ClFN2S/c1-7-5-11(17)16-10(15-7)6-8-3-2-4-9(13)12(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyAWRJDCGKEKYVDT-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.83
Rot. Bonds2

About 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475681) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475681
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(Cc2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C12H10ClFN2S/c1-7-5-11(17)16-10(15-7)6-8-3-2-4-9(13)12(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyAWRJDCGKEKYVDT-UHFFFAOYSA-N
XLogP3.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106475681) is 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(Cc2cccc(Cl)c2F)[nH]1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is AWRJDCGKEKYVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2S/c1-7-5-11(17)16-10(15-7)6-8-3-2-4-9(13)12(8)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 268.74 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).