1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione

C9H10N4OS — CID 62872818

IUPAC1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione
SMILESCOc1ccc(-n2[nH]nnc2=S)c(C)c1
InChIInChI=1S/C9H10N4OS/c1-6-5-7(14-2)3-4-8(6)13-9(15)10-11-12-13/h3-5H,1-2H3,(H,10,12,15)
InChIKeyHTOGPYOEQIOQBE-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.64
Rot. Bonds2

About 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione

1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione (PubChem CID 62872818) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione
PubChem CID62872818
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione
SMILESCOc1ccc(-n2[nH]nnc2=S)c(C)c1
InChIInChI=1S/C9H10N4OS/c1-6-5-7(14-2)3-4-8(6)13-9(15)10-11-12-13/h3-5H,1-2H3,(H,10,12,15)
InChIKeyHTOGPYOEQIOQBE-UHFFFAOYSA-N
XLogP1.64
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione (CID 62872818) is 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione is COc1ccc(-n2[nH]nnc2=S)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione?
The InChIKey is HTOGPYOEQIOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-6-5-7(14-2)3-4-8(6)13-9(15)10-11-12-13/h3-5H,1-2H3,(H,10,12,15).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione?
1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione has a molecular weight of 222.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 62872818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).