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

C4H10N4S — CID 3430095

IUPAC6,6-dimethyl-1,2,4,5-tetrazinane-3-thione
SMILESCC1(C)NNC(=S)NN1
InChIInChI=1S/C4H10N4S/c1-4(2)7-5-3(9)6-8-4/h7-8H,1-2H3,(H2,5,6,9)
InChIKeyKMVDEJXQFPZXQA-UHFFFAOYSA-N
MW146.22 g/mol
LogP-0.79
Rot. Bonds

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

6,6-dimethyl-1,2,4,5-tetrazinane-3-thione (PubChem CID 3430095) has the molecular formula C4H10N4S and a molecular weight of 146.22 g/mol. Its IUPAC name is 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name6,6-dimethyl-1,2,4,5-tetrazinane-3-thione
PubChem CID3430095
Molecular FormulaC4H10N4S
Molecular Weight146.22 g/mol
Exact Mass146.06
IUPAC Name6,6-dimethyl-1,2,4,5-tetrazinane-3-thione
SMILESCC1(C)NNC(=S)NN1
InChIInChI=1S/C4H10N4S/c1-4(2)7-5-3(9)6-8-4/h7-8H,1-2H3,(H2,5,6,9)
InChIKeyKMVDEJXQFPZXQA-UHFFFAOYSA-N
XLogP-0.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.22
LogP ≤ 5-0.79
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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Related Compounds

6,6-Diethyl-1,2,4,5-tetrazinane-3-thione
CID 15853558
6-Propyl-1,2,4,5-tetrazinane-3-thione
CID 139233727
ST50077431
CID 959213
6-Butyl-6-methyl-1,2,4,5-tetraazaperhydroine-3-thione
CID 4165553
6-Tert-butyl-6-methyl-1,2,4,5-tetrazinane-3-thione
CID 129607454

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione (CID 3430095) is 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione is CC1(C)NNC(=S)NN1.
What is the InChIKey of 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is KMVDEJXQFPZXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N4S/c1-4(2)7-5-3(9)6-8-4/h7-8H,1-2H3,(H2,5,6,9).
What are the key properties of 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione?
6,6-dimethyl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 146.22 g/mol, XLogP of -0.79, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 3430095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).