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

C15H16ClFN2S — CID 106475888

IUPAC6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C15H16ClFN2S/c1-15(2,3)12-8-14(20)19-13(18-12)6-9-4-5-10(17)7-11(9)16/h4-5,7-8H,6H2,1-3H3,(H,18,19,20)
InChIKeyXNMXFTQXZCZLJZ-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.82
Rot. Bonds2

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

6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106475888) has the molecular formula C15H16ClFN2S and a molecular weight of 310.83 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106475888
Molecular FormulaC15H16ClFN2S
Molecular Weight310.83 g/mol
Exact Mass310.07
IUPAC Name6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C15H16ClFN2S/c1-15(2,3)12-8-14(20)19-13(18-12)6-9-4-5-10(17)7-11(9)16/h4-5,7-8H,6H2,1-3H3,(H,18,19,20)
InChIKeyXNMXFTQXZCZLJZ-UHFFFAOYSA-N
XLogP4.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.82
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-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106475888) is 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(Cc2ccc(F)cc2Cl)[nH]1.
What is the InChIKey of 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is XNMXFTQXZCZLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2S/c1-15(2,3)12-8-14(20)19-13(18-12)6-9-4-5-10(17)7-11(9)16/h4-5,7-8H,6H2,1-3H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 310.83 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).