1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione

C8H10N4S2 — CID 106005973

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione
SMILESCCc1ccc(Cn2[nH]nnc2=S)s1
InChIInChI=1S/C8H10N4S2/c1-2-6-3-4-7(14-6)5-12-8(13)9-10-11-12/h3-4H,2,5H2,1H3,(H,9,11,13)
InChIKeyQYJIEADSSBZPSV-UHFFFAOYSA-N
MW226.33 g/mol
LogP2.01
Rot. Bonds3

About 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione

1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione (PubChem CID 106005973) has the molecular formula C8H10N4S2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione
PubChem CID106005973
Molecular FormulaC8H10N4S2
Molecular Weight226.33 g/mol
Exact Mass226.03
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione
SMILESCCc1ccc(Cn2[nH]nnc2=S)s1
InChIInChI=1S/C8H10N4S2/c1-2-6-3-4-7(14-6)5-12-8(13)9-10-11-12/h3-4H,2,5H2,1H3,(H,9,11,13)
InChIKeyQYJIEADSSBZPSV-UHFFFAOYSA-N
XLogP2.01
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 52.01
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-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione (CID 106005973) is 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione is CCc1ccc(Cn2[nH]nnc2=S)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione?
The InChIKey is QYJIEADSSBZPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2/c1-2-6-3-4-7(14-6)5-12-8(13)9-10-11-12/h3-4H,2,5H2,1H3,(H,9,11,13).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione?
1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione has a molecular weight of 226.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 106005973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).