1H-imidazole-5-carbodithioic acid

C4H4N2S2 — CID 3020150

IUPAC1H-imidazole-5-carbodithioic acid
SMILESS=C(S)c1cnc[nH]1
InChIInChI=1S/C4H4N2S2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
InChIKeyRAUHREXYGRKIOJ-UHFFFAOYSA-N
MW144.22 g/mol
LogP1.01
Rot. Bonds1

About 1H-imidazole-5-carbodithioic acid

1H-imidazole-5-carbodithioic acid (PubChem CID 3020150) has the molecular formula C4H4N2S2 and a molecular weight of 144.22 g/mol. Its IUPAC name is 1H-imidazole-5-carbodithioic acid.

Molecular Properties

Compound Name1H-imidazole-5-carbodithioic acid
PubChem CID3020150
Molecular FormulaC4H4N2S2
Molecular Weight144.22 g/mol
Exact Mass143.98
IUPAC Name1H-imidazole-5-carbodithioic acid
SMILESS=C(S)c1cnc[nH]1
InChIInChI=1S/C4H4N2S2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
InChIKeyRAUHREXYGRKIOJ-UHFFFAOYSA-N
XLogP1.01
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 51.01
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 1H-imidazole-5-carbodithioic acid?
The IUPAC name of 1H-imidazole-5-carbodithioic acid (CID 3020150) is 1H-imidazole-5-carbodithioic acid.
What is the SMILES notation for 1H-imidazole-5-carbodithioic acid?
The canonical SMILES for 1H-imidazole-5-carbodithioic acid is S=C(S)c1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carbodithioic acid?
The InChIKey is RAUHREXYGRKIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8).
What are the key properties of 1H-imidazole-5-carbodithioic acid?
1H-imidazole-5-carbodithioic acid has a molecular weight of 144.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carbodithioic acid is sourced from PubChem (CID 3020150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).