2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione

C17H16FN5S — CID 2892943

IUPAC2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione
SMILESCC(Nc1nc(=S)nc(Nc2ccc(F)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C17H16FN5S/c1-11(12-5-3-2-4-6-12)19-15-21-16(23-17(24)22-15)20-14-9-7-13(18)8-10-14/h2-11H,1H3,(H3,19,20,21,22,23,24)
InChIKeyIHDYLPVKPZSYMR-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.59
Rot. Bonds5

About 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione

2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione (PubChem CID 2892943) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione
PubChem CID2892943
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione
SMILESCC(Nc1nc(=S)nc(Nc2ccc(F)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C17H16FN5S/c1-11(12-5-3-2-4-6-12)19-15-21-16(23-17(24)22-15)20-14-9-7-13(18)8-10-14/h2-11H,1H3,(H3,19,20,21,22,23,24)
InChIKeyIHDYLPVKPZSYMR-UHFFFAOYSA-N
XLogP4.59
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione (CID 2892943) is 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione is CC(Nc1nc(=S)nc(Nc2ccc(F)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione?
The InChIKey is IHDYLPVKPZSYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c1-11(12-5-3-2-4-6-12)19-15-21-16(23-17(24)22-15)20-14-9-7-13(18)8-10-14/h2-11H,1H3,(H3,19,20,21,22,23,24).
What are the key properties of 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione?
2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione has a molecular weight of 341.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-6-(1-phenylethylamino)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 2892943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).