6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione

C6H6F3N3S — CID 141190594

IUPAC6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione
SMILESFC(F)(F)CNc1ccnc(=S)[nH]1
InChIInChI=1S/C6H6F3N3S/c7-6(8,9)3-11-4-1-2-10-5(13)12-4/h1-2H,3H2,(H2,10,11,12,13)
InChIKeySKKWOSIUJJILMV-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.11
Rot. Bonds2

About 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione

6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione (PubChem CID 141190594) has the molecular formula C6H6F3N3S and a molecular weight of 209.20 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione
PubChem CID141190594
Molecular FormulaC6H6F3N3S
Molecular Weight209.20 g/mol
Exact Mass209.02
IUPAC Name6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione
SMILESFC(F)(F)CNc1ccnc(=S)[nH]1
InChIInChI=1S/C6H6F3N3S/c7-6(8,9)3-11-4-1-2-10-5(13)12-4/h1-2H,3H2,(H2,10,11,12,13)
InChIKeySKKWOSIUJJILMV-UHFFFAOYSA-N
XLogP2.11
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.11
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 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione (CID 141190594) is 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione is FC(F)(F)CNc1ccnc(=S)[nH]1.
What is the InChIKey of 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione?
The InChIKey is SKKWOSIUJJILMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3S/c7-6(8,9)3-11-4-1-2-10-5(13)12-4/h1-2H,3H2,(H2,10,11,12,13).
What are the key properties of 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione?
6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione has a molecular weight of 209.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethylamino)-1H-pyrimidine-2-thione is sourced from PubChem (CID 141190594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).