2-amino-6-butyl-1H-1,3,5-triazine-4-thione

C7H12N4S — CID 83241326

IUPAC2-amino-6-butyl-1H-1,3,5-triazine-4-thione
SMILESCCCCc1nc(=S)nc(N)[nH]1
InChIInChI=1S/C7H12N4S/c1-2-3-4-5-9-6(8)11-7(12)10-5/h2-4H2,1H3,(H3,8,9,10,11,12)
InChIKeyJTDUVLFGJIBRMP-UHFFFAOYSA-N
MW184.27 g/mol
LogP1.46
Rot. Bonds3

About 2-amino-6-butyl-1H-1,3,5-triazine-4-thione

2-amino-6-butyl-1H-1,3,5-triazine-4-thione (PubChem CID 83241326) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 2-amino-6-butyl-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-amino-6-butyl-1H-1,3,5-triazine-4-thione
PubChem CID83241326
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name2-amino-6-butyl-1H-1,3,5-triazine-4-thione
SMILESCCCCc1nc(=S)nc(N)[nH]1
InChIInChI=1S/C7H12N4S/c1-2-3-4-5-9-6(8)11-7(12)10-5/h2-4H2,1H3,(H3,8,9,10,11,12)
InChIKeyJTDUVLFGJIBRMP-UHFFFAOYSA-N
XLogP1.46
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 51.46
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-butyl-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-amino-6-butyl-1H-1,3,5-triazine-4-thione (CID 83241326) is 2-amino-6-butyl-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-amino-6-butyl-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-amino-6-butyl-1H-1,3,5-triazine-4-thione is CCCCc1nc(=S)nc(N)[nH]1.
What is the InChIKey of 2-amino-6-butyl-1H-1,3,5-triazine-4-thione?
The InChIKey is JTDUVLFGJIBRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c1-2-3-4-5-9-6(8)11-7(12)10-5/h2-4H2,1H3,(H3,8,9,10,11,12).
What are the key properties of 2-amino-6-butyl-1H-1,3,5-triazine-4-thione?
2-amino-6-butyl-1H-1,3,5-triazine-4-thione has a molecular weight of 184.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-butyl-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 83241326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).