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

C9H6ClFN4S — CID 107995945

IUPAC2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(-c2ccc(Cl)c(F)c2)[nH]1
InChIInChI=1S/C9H6ClFN4S/c10-5-2-1-4(3-6(5)11)7-13-8(12)15-9(16)14-7/h1-3H,(H3,12,13,14,15,16)
InChIKeyQACHIFVOHRJTQG-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.58
Rot. Bonds1

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

2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione (PubChem CID 107995945) has the molecular formula C9H6ClFN4S and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione
PubChem CID107995945
Molecular FormulaC9H6ClFN4S
Molecular Weight256.69 g/mol
Exact Mass256.00
IUPAC Name2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(-c2ccc(Cl)c(F)c2)[nH]1
InChIInChI=1S/C9H6ClFN4S/c10-5-2-1-4(3-6(5)11)7-13-8(12)15-9(16)14-7/h1-3H,(H3,12,13,14,15,16)
InChIKeyQACHIFVOHRJTQG-UHFFFAOYSA-N
XLogP2.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.58
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-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione (CID 107995945) is 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione is Nc1nc(=S)nc(-c2ccc(Cl)c(F)c2)[nH]1.
What is the InChIKey of 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione?
The InChIKey is QACHIFVOHRJTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN4S/c10-5-2-1-4(3-6(5)11)7-13-8(12)15-9(16)14-7/h1-3H,(H3,12,13,14,15,16).
What are the key properties of 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione?
2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione has a molecular weight of 256.69 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-chloro-3-fluorophenyl)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 107995945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).