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

C4H4F2N4S — CID 83240995

IUPAC2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(C(F)F)[nH]1
InChIInChI=1S/C4H4F2N4S/c5-1(6)2-8-3(7)10-4(11)9-2/h1H,(H3,7,8,9,10,11)
InChIKeyKGFNQFGOXRUBDW-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.05
Rot. Bonds1

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

2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione (PubChem CID 83240995) has the molecular formula C4H4F2N4S and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione
PubChem CID83240995
Molecular FormulaC4H4F2N4S
Molecular Weight178.17 g/mol
Exact Mass178.01
IUPAC Name2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(C(F)F)[nH]1
InChIInChI=1S/C4H4F2N4S/c5-1(6)2-8-3(7)10-4(11)9-2/h1H,(H3,7,8,9,10,11)
InChIKeyKGFNQFGOXRUBDW-UHFFFAOYSA-N
XLogP1.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione (CID 83240995) is 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione is Nc1nc(=S)nc(C(F)F)[nH]1.
What is the InChIKey of 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione?
The InChIKey is KGFNQFGOXRUBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N4S/c5-1(6)2-8-3(7)10-4(11)9-2/h1H,(H3,7,8,9,10,11).
What are the key properties of 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione?
2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione has a molecular weight of 178.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(difluoromethyl)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 83240995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).