6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione

C13H12ClFN2S — CID 106520993

IUPAC6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione
SMILESCCCc1c(-c2ccc(F)cc2Cl)[nH]cnc1=S
InChIInChI=1S/C13H12ClFN2S/c1-2-3-10-12(16-7-17-13(10)18)9-5-4-8(15)6-11(9)14/h4-7H,2-3H2,1H3,(H,16,17,18)
InChIKeySVGOQRXTPCHZGI-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.55
Rot. Bonds3

About 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione

6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione (PubChem CID 106520993) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione
PubChem CID106520993
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione
SMILESCCCc1c(-c2ccc(F)cc2Cl)[nH]cnc1=S
InChIInChI=1S/C13H12ClFN2S/c1-2-3-10-12(16-7-17-13(10)18)9-5-4-8(15)6-11(9)14/h4-7H,2-3H2,1H3,(H,16,17,18)
InChIKeySVGOQRXTPCHZGI-UHFFFAOYSA-N
XLogP4.55
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione (CID 106520993) is 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione is CCCc1c(-c2ccc(F)cc2Cl)[nH]cnc1=S.
What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione?
The InChIKey is SVGOQRXTPCHZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-2-3-10-12(16-7-17-13(10)18)9-5-4-8(15)6-11(9)14/h4-7H,2-3H2,1H3,(H,16,17,18).
What are the key properties of 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione?
6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione has a molecular weight of 282.77 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106520993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).