1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione

C10H12N4O2S — CID 63363129

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione
SMILESCOc1ccc(Cn2[nH]nnc2=S)c(OC)c1
InChIInChI=1S/C10H12N4O2S/c1-15-8-4-3-7(9(5-8)16-2)6-14-10(17)11-12-13-14/h3-5H,6H2,1-2H3,(H,11,13,17)
InChIKeyVUMZSMPXDXDOBN-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.40
Rot. Bonds4

About 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione

1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione (PubChem CID 63363129) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione
PubChem CID63363129
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione
SMILESCOc1ccc(Cn2[nH]nnc2=S)c(OC)c1
InChIInChI=1S/C10H12N4O2S/c1-15-8-4-3-7(9(5-8)16-2)6-14-10(17)11-12-13-14/h3-5H,6H2,1-2H3,(H,11,13,17)
InChIKeyVUMZSMPXDXDOBN-UHFFFAOYSA-N
XLogP1.40
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione (CID 63363129) is 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione is COc1ccc(Cn2[nH]nnc2=S)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione?
The InChIKey is VUMZSMPXDXDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-15-8-4-3-7(9(5-8)16-2)6-14-10(17)11-12-13-14/h3-5H,6H2,1-2H3,(H,11,13,17).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione?
1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione has a molecular weight of 252.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 63363129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).