3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

C7H14N4S — CID 10465052

IUPAC3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(C(C)(C)C)=NN1
InChIInChI=1S/C7H14N4S/c1-7(2,3)5-8-10-6(12-4)11-9-5/h1-4H3,(H,8,9)(H,10,11)
InChIKeyLCZVAGCOSRNMDL-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.17
Rot. Bonds

About 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 10465052) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID10465052
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCSC1=NNC(C(C)(C)C)=NN1
InChIInChI=1S/C7H14N4S/c1-7(2,3)5-8-10-6(12-4)11-9-5/h1-4H3,(H,8,9)(H,10,11)
InChIKeyLCZVAGCOSRNMDL-UHFFFAOYSA-N
XLogP1.17
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine 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 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (CID 10465052) is 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is CSC1=NNC(C(C)(C)C)=NN1.
What is the InChIKey of 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is LCZVAGCOSRNMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-7(2,3)5-8-10-6(12-4)11-9-5/h1-4H3,(H,8,9)(H,10,11).
What are the key properties of 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 186.28 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 10465052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).