6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine

C11H21N5S — CID 86160078

IUPAC6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine
SMILESCCCCCCCCNc1nnc(SC)nn1
InChIInChI=1S/C11H21N5S/c1-3-4-5-6-7-8-9-12-10-13-15-11(17-2)16-14-10/h3-9H2,1-2H3,(H,12,13,14)
InChIKeyHYXKUPGXXWEXLO-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.76
Rot. Bonds9

About 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine

6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine (PubChem CID 86160078) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine
PubChem CID86160078
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine
SMILESCCCCCCCCNc1nnc(SC)nn1
InChIInChI=1S/C11H21N5S/c1-3-4-5-6-7-8-9-12-10-13-15-11(17-2)16-14-10/h3-9H2,1-2H3,(H,12,13,14)
InChIKeyHYXKUPGXXWEXLO-UHFFFAOYSA-N
XLogP2.76
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-ynyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 13641979
3,6-Di(heptylamino)-1,2,4,5-tetrazine
CID 134824144
3-N,6-N-dihexyl-1,2,4,5-tetrazine-3,6-diamine
CID 10612793
N-Hexyl-6-(methylsulfanyl)-1,2,4,5-tetrazin-3-amine
CID 53904183
N-butyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 86160061
N'-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)hexane-1,6-diamine
CID 110192062
N-dodecyl-6-methylsulfanyl-1,2,4,5-tetrazin-3-amine
CID 110192063

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine?
The IUPAC name of 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine (CID 86160078) is 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine is CCCCCCCCNc1nnc(SC)nn1.
What is the InChIKey of 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine?
The InChIKey is HYXKUPGXXWEXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-3-4-5-6-7-8-9-12-10-13-15-11(17-2)16-14-10/h3-9H2,1-2H3,(H,12,13,14).
What are the key properties of 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine?
6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine has a molecular weight of 255.39 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-octyl-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 86160078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).