2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione

C16H19FN2S — CID 106475455

IUPAC2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(C)(C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H19FN2S/c1-10(2)13-9-14(20)19-15(18-13)16(3,4)11-5-7-12(17)8-6-11/h5-10H,1-4H3,(H,18,19,20)
InChIKeyFAPHDLQVUPQKEB-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.73
Rot. Bonds3

About 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione

2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475455) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475455
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(C)(C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H19FN2S/c1-10(2)13-9-14(20)19-15(18-13)16(3,4)11-5-7-12(17)8-6-11/h5-10H,1-4H3,(H,18,19,20)
InChIKeyFAPHDLQVUPQKEB-UHFFFAOYSA-N
XLogP4.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.73
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-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475455) is 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C(C)(C)c2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is FAPHDLQVUPQKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-10(2)13-9-14(20)19-15(18-13)16(3,4)11-5-7-12(17)8-6-11/h5-10H,1-4H3,(H,18,19,20).
What are the key properties of 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione?
2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 290.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)propan-2-yl]-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).