1-(4-methoxyphenyl)-2H-tetrazole-5-thione

C8H8N4OS — CID 695766

IUPAC1-(4-methoxyphenyl)-2H-tetrazole-5-thione
SMILESCOc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)
InChIKeyUFALKIBIWOKBDL-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.33
Rot. Bonds2

About 1-(4-methoxyphenyl)-2H-tetrazole-5-thione

1-(4-methoxyphenyl)-2H-tetrazole-5-thione (PubChem CID 695766) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2H-tetrazole-5-thione
PubChem CID695766
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name1-(4-methoxyphenyl)-2H-tetrazole-5-thione
SMILESCOc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)
InChIKeyUFALKIBIWOKBDL-UHFFFAOYSA-N
XLogP1.33
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.33
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-methoxyphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-methoxyphenyl)-2H-tetrazole-5-thione (CID 695766) is 1-(4-methoxyphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-2H-tetrazole-5-thione is COc1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2H-tetrazole-5-thione?
The InChIKey is UFALKIBIWOKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14).
What are the key properties of 1-(4-methoxyphenyl)-2H-tetrazole-5-thione?
1-(4-methoxyphenyl)-2H-tetrazole-5-thione has a molecular weight of 208.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 695766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).