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

C9H10N4S — CID 2731963

IUPAC1-(4-ethylphenyl)-2H-tetrazole-5-thione
SMILESCCc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C9H10N4S/c1-2-7-3-5-8(6-4-7)13-9(14)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,14)
InChIKeyFNCSNLQCFJUJJX-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.89
Rot. Bonds2

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

1-(4-ethylphenyl)-2H-tetrazole-5-thione (PubChem CID 2731963) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2H-tetrazole-5-thione
PubChem CID2731963
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name1-(4-ethylphenyl)-2H-tetrazole-5-thione
SMILESCCc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C9H10N4S/c1-2-7-3-5-8(6-4-7)13-9(14)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,14)
InChIKeyFNCSNLQCFJUJJX-UHFFFAOYSA-N
XLogP1.89
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-ethylphenyl)-2H-tetrazole-5-thione (CID 2731963) is 1-(4-ethylphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-ethylphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-ethylphenyl)-2H-tetrazole-5-thione is CCc1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2H-tetrazole-5-thione?
The InChIKey is FNCSNLQCFJUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-2-7-3-5-8(6-4-7)13-9(14)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,14).
What are the key properties of 1-(4-ethylphenyl)-2H-tetrazole-5-thione?
1-(4-ethylphenyl)-2H-tetrazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 2731963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).