2-ethyl-1H-imidazole-5-carbodithioic acid

C6H8N2S2 — CID 3020152

IUPAC2-ethyl-1H-imidazole-5-carbodithioic acid
SMILESCCc1ncc(C(=S)S)[nH]1
InChIInChI=1S/C6H8N2S2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyQLTXPYPAYKMBTK-UHFFFAOYSA-N
MW172.28 g/mol
LogP1.58
Rot. Bonds2

About 2-ethyl-1H-imidazole-5-carbodithioic acid

2-ethyl-1H-imidazole-5-carbodithioic acid (PubChem CID 3020152) has the molecular formula C6H8N2S2 and a molecular weight of 172.28 g/mol. Its IUPAC name is 2-ethyl-1H-imidazole-5-carbodithioic acid.

Molecular Properties

Compound Name2-ethyl-1H-imidazole-5-carbodithioic acid
PubChem CID3020152
Molecular FormulaC6H8N2S2
Molecular Weight172.28 g/mol
Exact Mass172.01
IUPAC Name2-ethyl-1H-imidazole-5-carbodithioic acid
SMILESCCc1ncc(C(=S)S)[nH]1
InChIInChI=1S/C6H8N2S2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyQLTXPYPAYKMBTK-UHFFFAOYSA-N
XLogP1.58
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1H-imidazole-5-carbodithioic acid?
The IUPAC name of 2-ethyl-1H-imidazole-5-carbodithioic acid (CID 3020152) is 2-ethyl-1H-imidazole-5-carbodithioic acid.
What is the SMILES notation for 2-ethyl-1H-imidazole-5-carbodithioic acid?
The canonical SMILES for 2-ethyl-1H-imidazole-5-carbodithioic acid is CCc1ncc(C(=S)S)[nH]1.
What is the InChIKey of 2-ethyl-1H-imidazole-5-carbodithioic acid?
The InChIKey is QLTXPYPAYKMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-ethyl-1H-imidazole-5-carbodithioic acid?
2-ethyl-1H-imidazole-5-carbodithioic acid has a molecular weight of 172.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1H-imidazole-5-carbodithioic acid is sourced from PubChem (CID 3020152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).