2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione

C14H16FN3S — CID 82457243

IUPAC2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C14H16FN3S/c1-2-12-17-13(9-14(19)18-12)16-8-7-10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,16,17,18,19)
InChIKeySWZGHSZKZUWPKS-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.50
Rot. Bonds5

About 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione

2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione (PubChem CID 82457243) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione
PubChem CID82457243
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C14H16FN3S/c1-2-12-17-13(9-14(19)18-12)16-8-7-10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,16,17,18,19)
InChIKeySWZGHSZKZUWPKS-UHFFFAOYSA-N
XLogP3.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione (CID 82457243) is 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione is CCc1nc(=S)cc(NCCc2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
The InChIKey is SWZGHSZKZUWPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-2-12-17-13(9-14(19)18-12)16-8-7-10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione has a molecular weight of 277.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).