2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione

C5H4F4N4S — CID 115908685

IUPAC2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(C(F)(F)C(F)F)[nH]1
InChIInChI=1S/C5H4F4N4S/c6-1(7)5(8,9)2-11-3(10)13-4(14)12-2/h1H,(H3,10,11,12,13,14)
InChIKeyXWKZNDGMKMFVQP-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.47
Rot. Bonds2

About 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione

2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione (PubChem CID 115908685) has the molecular formula C5H4F4N4S and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione
PubChem CID115908685
Molecular FormulaC5H4F4N4S
Molecular Weight228.17 g/mol
Exact Mass228.01
IUPAC Name2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(C(F)(F)C(F)F)[nH]1
InChIInChI=1S/C5H4F4N4S/c6-1(7)5(8,9)2-11-3(10)13-4(14)12-2/h1H,(H3,10,11,12,13,14)
InChIKeyXWKZNDGMKMFVQP-UHFFFAOYSA-N
XLogP1.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione (CID 115908685) is 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione is Nc1nc(=S)nc(C(F)(F)C(F)F)[nH]1.
What is the InChIKey of 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione?
The InChIKey is XWKZNDGMKMFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F4N4S/c6-1(7)5(8,9)2-11-3(10)13-4(14)12-2/h1H,(H3,10,11,12,13,14).
What are the key properties of 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione?
2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione has a molecular weight of 228.17 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,1,2,2-tetrafluoroethyl)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 115908685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).