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'}

Analyze 1-imidazol-1-ylpropane-1,2-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium imidazole-1-carbodithioate
CID 102210808
1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione
CID 135197295
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
buta-1,3-diene;ethane;1-imidazol-1-ylethanone
CID 143773294
S-methyl imidazole-1-carbothioate
CID 59105486
1-(1-fluoroethenyl)imidazole
CID 174960352
1-ethyl-3-(imidazole-1-carbothioylamino)thiourea
CID 11096406
methyl hydrogen carbonate;1-prop-1-en-2-ylimidazole
CID 174740575
imidazol-1-yl-(4-propan-2-ylimidazol-1-yl)methanethione
CID 135214447
imidazole-1-carboxamide;propan-2-ol
CID 121360857
N-(1-imidazol-1-yl-2-methylpropylidene)hydroxylamine
CID 88748178
(NZ)-N-(1-imidazol-1-yl-2,2-dimethylpropylidene)hydroxylamine
CID 13491023

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).