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

C6H14N4S — CID 139233728

IUPAC6-butyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCCC1NNC(=S)NN1
InChIInChI=1S/C6H14N4S/c1-2-3-4-5-7-9-6(11)10-8-5/h5,7-8H,2-4H2,1H3,(H2,9,10,11)
InChIKeyANBYGYGXMXXQKM-UHFFFAOYSA-N
MW174.27 g/mol
LogP-0.01
Rot. Bonds3

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

6-butyl-1,2,4,5-tetrazinane-3-thione (PubChem CID 139233728) has the molecular formula C6H14N4S and a molecular weight of 174.27 g/mol. Its IUPAC name is 6-butyl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name6-butyl-1,2,4,5-tetrazinane-3-thione
PubChem CID139233728
Molecular FormulaC6H14N4S
Molecular Weight174.27 g/mol
Exact Mass174.09
IUPAC Name6-butyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCCC1NNC(=S)NN1
InChIInChI=1S/C6H14N4S/c1-2-3-4-5-7-9-6(11)10-8-5/h5,7-8H,2-4H2,1H3,(H2,9,10,11)
InChIKeyANBYGYGXMXXQKM-UHFFFAOYSA-N
XLogP-0.01
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 6-butyl-1,2,4,5-tetrazinane-3-thione (CID 139233728) is 6-butyl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 6-butyl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 6-butyl-1,2,4,5-tetrazinane-3-thione is CCCCC1NNC(=S)NN1.
What is the InChIKey of 6-butyl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is ANBYGYGXMXXQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4S/c1-2-3-4-5-7-9-6(11)10-8-5/h5,7-8H,2-4H2,1H3,(H2,9,10,11).
What are the key properties of 6-butyl-1,2,4,5-tetrazinane-3-thione?
6-butyl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 174.27 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 139233728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).