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

C11H8ClFN2S — CID 106476395

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
SMILESFc1ccc(Cc2nccc(=S)[nH]2)c(Cl)c1
InChIInChI=1S/C11H8ClFN2S/c12-9-6-8(13)2-1-7(9)5-10-14-4-3-11(16)15-10/h1-4,6H,5H2,(H,14,15,16)
InChIKeyCXHFVYBIPPMOPD-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.52
Rot. Bonds2

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

2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione (PubChem CID 106476395) has the molecular formula C11H8ClFN2S and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
PubChem CID106476395
Molecular FormulaC11H8ClFN2S
Molecular Weight254.72 g/mol
Exact Mass254.01
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
SMILESFc1ccc(Cc2nccc(=S)[nH]2)c(Cl)c1
InChIInChI=1S/C11H8ClFN2S/c12-9-6-8(13)2-1-7(9)5-10-14-4-3-11(16)15-10/h1-4,6H,5H2,(H,14,15,16)
InChIKeyCXHFVYBIPPMOPD-UHFFFAOYSA-N
XLogP3.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-1H-benzimidazole
CID 54469755
2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476363
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 63109417
2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 63036011
2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476481
2-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63612286
2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941470
5-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-1H-imidazole
CID 141255849
2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine
CID 63037745
2-[(4-fluorophenyl)methyl]-1H-pyrimidin-6-one
CID 43654591
5-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole
CID 90882349
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)imidazole
CID 141278011

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione (CID 106476395) is 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione is Fc1ccc(Cc2nccc(=S)[nH]2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
The InChIKey is CXHFVYBIPPMOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2S/c12-9-6-8(13)2-1-7(9)5-10-14-4-3-11(16)15-10/h1-4,6H,5H2,(H,14,15,16).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione has a molecular weight of 254.72 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).