6-hexyl-1,2,4,5-tetrazinane-3-thione

C8H18N4S — CID 139233729

IUPAC6-hexyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCCCCC1NNC(=S)NN1
InChIInChI=1S/C8H18N4S/c1-2-3-4-5-6-7-9-11-8(13)12-10-7/h7,9-10H,2-6H2,1H3,(H2,11,12,13)
InChIKeyJYUXLBSAXFGSBN-UHFFFAOYSA-N
MW202.33 g/mol
LogP0.77
Rot. Bonds5

About 6-hexyl-1,2,4,5-tetrazinane-3-thione

6-hexyl-1,2,4,5-tetrazinane-3-thione (PubChem CID 139233729) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 6-hexyl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name6-hexyl-1,2,4,5-tetrazinane-3-thione
PubChem CID139233729
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name6-hexyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCCCCC1NNC(=S)NN1
InChIInChI=1S/C8H18N4S/c1-2-3-4-5-6-7-9-11-8(13)12-10-7/h7,9-10H,2-6H2,1H3,(H2,11,12,13)
InChIKeyJYUXLBSAXFGSBN-UHFFFAOYSA-N
XLogP0.77
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_F(6)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 6-hexyl-1,2,4,5-tetrazinane-3-thione (CID 139233729) is 6-hexyl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 6-hexyl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 6-hexyl-1,2,4,5-tetrazinane-3-thione is CCCCCCC1NNC(=S)NN1.
What is the InChIKey of 6-hexyl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is JYUXLBSAXFGSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-2-3-4-5-6-7-9-11-8(13)12-10-7/h7,9-10H,2-6H2,1H3,(H2,11,12,13).
What are the key properties of 6-hexyl-1,2,4,5-tetrazinane-3-thione?
6-hexyl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 202.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 139233729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).