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

C10H10N4OS — CID 83241217

IUPAC2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(COc2ccccc2)[nH]1
InChIInChI=1S/C10H10N4OS/c11-9-12-8(13-10(16)14-9)6-15-7-4-2-1-3-5-7/h1-5H,6H2,(H3,11,12,13,14,16)
InChIKeyYWOFSHCZZUHKQF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.70
Rot. Bonds3

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

2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione (PubChem CID 83241217) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione
PubChem CID83241217
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione
SMILESNc1nc(=S)nc(COc2ccccc2)[nH]1
InChIInChI=1S/C10H10N4OS/c11-9-12-8(13-10(16)14-9)6-15-7-4-2-1-3-5-7/h1-5H,6H2,(H3,11,12,13,14,16)
InChIKeyYWOFSHCZZUHKQF-UHFFFAOYSA-N
XLogP1.70
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(phenoxymethyl)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione (CID 83241217) is 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione is Nc1nc(=S)nc(COc2ccccc2)[nH]1.
What is the InChIKey of 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione?
The InChIKey is YWOFSHCZZUHKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c11-9-12-8(13-10(16)14-9)6-15-7-4-2-1-3-5-7/h1-5H,6H2,(H3,11,12,13,14,16).
What are the key properties of 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione?
2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione has a molecular weight of 234.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 83241217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).