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

C16H17FN2S — CID 106482009

IUPAC6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1cccc(Cc2nc(=S)cc(C3CCCC3)[nH]2)c1
InChIInChI=1S/C16H17FN2S/c17-13-7-3-4-11(8-13)9-15-18-14(10-16(20)19-15)12-5-1-2-6-12/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,18,19,20)
InChIKeyWMTGFPZVWWDFRB-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.53
Rot. Bonds3

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

6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106482009) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106482009
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1cccc(Cc2nc(=S)cc(C3CCCC3)[nH]2)c1
InChIInChI=1S/C16H17FN2S/c17-13-7-3-4-11(8-13)9-15-18-14(10-16(20)19-15)12-5-1-2-6-12/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,18,19,20)
InChIKeyWMTGFPZVWWDFRB-UHFFFAOYSA-N
XLogP4.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.53
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

6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478559
2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478553
6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 106478359
6-cyclopentyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482015
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481920
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
2-[(3-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
CID 126769954
6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106478585
6-bromo-2-[(3-fluorophenyl)methyl]-4-methyl-1H-benzimidazole
CID 104574451
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106478535

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106482009) is 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione is Fc1cccc(Cc2nc(=S)cc(C3CCCC3)[nH]2)c1.
What is the InChIKey of 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is WMTGFPZVWWDFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c17-13-7-3-4-11(8-13)9-15-18-14(10-16(20)19-15)12-5-1-2-6-12/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,18,19,20).
What are the key properties of 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 288.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).