1-imidazol-1-ylpropane-1,2-dithione

C6H6N2S2 — CID 87350552

IUPAC1-imidazol-1-ylpropane-1,2-dithione
SMILESCC(=S)C(=S)n1ccnc1
InChIInChI=1S/C6H6N2S2/c1-5(9)6(10)8-3-2-7-4-8/h2-4H,1H3
InChIKeyCFRQMNDWJNIESX-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.45
Rot. Bonds1

About 1-imidazol-1-ylpropane-1,2-dithione

1-imidazol-1-ylpropane-1,2-dithione (PubChem CID 87350552) has the molecular formula C6H6N2S2 and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-imidazol-1-ylpropane-1,2-dithione.

Molecular Properties

Compound Name1-imidazol-1-ylpropane-1,2-dithione
PubChem CID87350552
Molecular FormulaC6H6N2S2
Molecular Weight170.26 g/mol
Exact Mass170.00
IUPAC Name1-imidazol-1-ylpropane-1,2-dithione
SMILESCC(=S)C(=S)n1ccnc1
InChIInChI=1S/C6H6N2S2/c1-5(9)6(10)8-3-2-7-4-8/h2-4H,1H3
InChIKeyCFRQMNDWJNIESX-UHFFFAOYSA-N
XLogP1.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylpropane-1,2-dithione?
The IUPAC name of 1-imidazol-1-ylpropane-1,2-dithione (CID 87350552) is 1-imidazol-1-ylpropane-1,2-dithione.
What is the SMILES notation for 1-imidazol-1-ylpropane-1,2-dithione?
The canonical SMILES for 1-imidazol-1-ylpropane-1,2-dithione is CC(=S)C(=S)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylpropane-1,2-dithione?
The InChIKey is CFRQMNDWJNIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S2/c1-5(9)6(10)8-3-2-7-4-8/h2-4H,1H3.
What are the key properties of 1-imidazol-1-ylpropane-1,2-dithione?
1-imidazol-1-ylpropane-1,2-dithione has a molecular weight of 170.26 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylpropane-1,2-dithione is sourced from PubChem (CID 87350552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).