4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C7H8F3N3OS — CID 136842345

IUPAC4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSC(F)(F)F)nc[nH]1
InChIInChI=1S/C7H8F3N3OS/c8-7(9,10)15-2-1-11-5-3-6(14)13-4-12-5/h3-4H,1-2H2,(H2,11,12,13,14)
InChIKeyGTBMXFBGFALOCM-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.43
Rot. Bonds4

About 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one

4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136842345) has the molecular formula C7H8F3N3OS and a molecular weight of 239.22 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136842345
Molecular FormulaC7H8F3N3OS
Molecular Weight239.22 g/mol
Exact Mass239.03
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCSC(F)(F)F)nc[nH]1
InChIInChI=1S/C7H8F3N3OS/c8-7(9,10)15-2-1-11-5-3-6(14)13-4-12-5/h3-4H,1-2H2,(H2,11,12,13,14)
InChIKeyGTBMXFBGFALOCM-UHFFFAOYSA-N
XLogP1.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136842345) is 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is O=c1cc(NCCSC(F)(F)F)nc[nH]1.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is GTBMXFBGFALOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3OS/c8-7(9,10)15-2-1-11-5-3-6(14)13-4-12-5/h3-4H,1-2H2,(H2,11,12,13,14).
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 239.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).