6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione

C9H10N4S — CID 53215377

IUPAC6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione
SMILESCc1ccc(C2=NNC(=S)NN2)cc1
InChIInChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)8-10-12-9(14)13-11-8/h2-5H,1H3,(H,10,11)(H2,12,13,14)
InChIKeyJWSMTORMAXKJEB-UHFFFAOYSA-N
MW206.27 g/mol
LogP0.64
Rot. Bonds1

About 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione

6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione (PubChem CID 53215377) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione.

Molecular Properties

Compound Name6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione
PubChem CID53215377
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione
SMILESCc1ccc(C2=NNC(=S)NN2)cc1
InChIInChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)8-10-12-9(14)13-11-8/h2-5H,1H3,(H,10,11)(H2,12,13,14)
InChIKeyJWSMTORMAXKJEB-UHFFFAOYSA-N
XLogP0.64
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione?
The IUPAC name of 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione (CID 53215377) is 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione.
What is the SMILES notation for 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione?
The canonical SMILES for 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione is Cc1ccc(C2=NNC(=S)NN2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione?
The InChIKey is JWSMTORMAXKJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)8-10-12-9(14)13-11-8/h2-5H,1H3,(H,10,11)(H2,12,13,14).
What are the key properties of 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione?
6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione has a molecular weight of 206.27 g/mol, XLogP of 0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2,4-dihydro-1H-1,2,4,5-tetrazine-3-thione is sourced from PubChem (CID 53215377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).