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

C14H14ClFN2S — CID 106475125

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C14H14ClFN2S/c1-2-3-11-8-14(19)18-13(17-11)6-9-4-5-10(16)7-12(9)15/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyYCIROHGATOSVGV-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.47
Rot. Bonds4

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

2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475125) has the molecular formula C14H14ClFN2S and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475125
Molecular FormulaC14H14ClFN2S
Molecular Weight296.80 g/mol
Exact Mass296.06
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C14H14ClFN2S/c1-2-3-11-8-14(19)18-13(17-11)6-9-4-5-10(16)7-12(9)15/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyYCIROHGATOSVGV-UHFFFAOYSA-N
XLogP4.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.47
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 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (CID 106475125) is 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(Cc2ccc(F)cc2Cl)[nH]1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is YCIROHGATOSVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2S/c1-2-3-11-8-14(19)18-13(17-11)6-9-4-5-10(16)7-12(9)15/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
2-[(2-chloro-4-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 296.80 g/mol, XLogP of 4.47, 4 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]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).