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

C7H16N4S — CID 4165553

IUPAC6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCCC1(C)NNC(=S)NN1
InChIInChI=1S/C7H16N4S/c1-3-4-5-7(2)10-8-6(12)9-11-7/h10-11H,3-5H2,1-2H3,(H2,8,9,12)
InChIKeyDBYSCIQKUJKKEA-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.38
Rot. Bonds3

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

6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione (PubChem CID 4165553) has the molecular formula C7H16N4S and a molecular weight of 188.30 g/mol. Its IUPAC name is 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione
PubChem CID4165553
Molecular FormulaC7H16N4S
Molecular Weight188.30 g/mol
Exact Mass188.11
IUPAC Name6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCCC1(C)NNC(=S)NN1
InChIInChI=1S/C7H16N4S/c1-3-4-5-7(2)10-8-6(12)9-11-7/h10-11H,3-5H2,1-2H3,(H2,8,9,12)
InChIKeyDBYSCIQKUJKKEA-UHFFFAOYSA-N
XLogP0.38
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.38
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-6-methyl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione (CID 4165553) is 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione is CCCCC1(C)NNC(=S)NN1.
What is the InChIKey of 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is DBYSCIQKUJKKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4S/c1-3-4-5-7(2)10-8-6(12)9-11-7/h10-11H,3-5H2,1-2H3,(H2,8,9,12).
What are the key properties of 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione?
6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 188.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 4165553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).