6-propan-2-yl-1,2,4,5-tetrazinane-3-thione

C5H12N4S — CID 4639638

IUPAC6-propan-2-yl-1,2,4,5-tetrazinane-3-thione
SMILESCC(C)C1NNC(=S)NN1
InChIInChI=1S/C5H12N4S/c1-3(2)4-6-8-5(10)9-7-4/h3-4,6-7H,1-2H3,(H2,8,9,10)
InChIKeyMDMLOVBYKCZLKW-UHFFFAOYSA-N
MW160.25 g/mol
LogP-0.54
Rot. Bonds1

About 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione

6-propan-2-yl-1,2,4,5-tetrazinane-3-thione (PubChem CID 4639638) has the molecular formula C5H12N4S and a molecular weight of 160.25 g/mol. Its IUPAC name is 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name6-propan-2-yl-1,2,4,5-tetrazinane-3-thione
PubChem CID4639638
Molecular FormulaC5H12N4S
Molecular Weight160.25 g/mol
Exact Mass160.08
IUPAC Name6-propan-2-yl-1,2,4,5-tetrazinane-3-thione
SMILESCC(C)C1NNC(=S)NN1
InChIInChI=1S/C5H12N4S/c1-3(2)4-6-8-5(10)9-7-4/h3-4,6-7H,1-2H3,(H2,8,9,10)
InChIKeyMDMLOVBYKCZLKW-UHFFFAOYSA-N
XLogP-0.54
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.25
LogP ≤ 5-0.54
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'}

Analyze 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione (CID 4639638) is 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione is CC(C)C1NNC(=S)NN1.
What is the InChIKey of 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is MDMLOVBYKCZLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4S/c1-3(2)4-6-8-5(10)9-7-4/h3-4,6-7H,1-2H3,(H2,8,9,10).
What are the key properties of 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione?
6-propan-2-yl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 160.25 g/mol, XLogP of -0.54, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 4639638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).