1-(4,5-dihydroimidazol-1-yl)propane-1-thiol

C6H12N2S — CID 173272070

IUPAC1-(4,5-dihydroimidazol-1-yl)propane-1-thiol
SMILESCCC(S)N1C=NCC1
InChIInChI=1S/C6H12N2S/c1-2-6(9)8-4-3-7-5-8/h5-6,9H,2-4H2,1H3
InChIKeyKJVGRSWGWWCEGH-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.00
Rot. Bonds2

About 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol

1-(4,5-dihydroimidazol-1-yl)propane-1-thiol (PubChem CID 173272070) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol.

Molecular Properties

Compound Name1-(4,5-dihydroimidazol-1-yl)propane-1-thiol
PubChem CID173272070
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name1-(4,5-dihydroimidazol-1-yl)propane-1-thiol
SMILESCCC(S)N1C=NCC1
InChIInChI=1S/C6H12N2S/c1-2-6(9)8-4-3-7-5-8/h5-6,9H,2-4H2,1H3
InChIKeyKJVGRSWGWWCEGH-UHFFFAOYSA-N
XLogP1.00
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol?
The IUPAC name of 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol (CID 173272070) is 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol.
What is the SMILES notation for 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol?
The canonical SMILES for 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol is CCC(S)N1C=NCC1.
What is the InChIKey of 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol?
The InChIKey is KJVGRSWGWWCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-2-6(9)8-4-3-7-5-8/h5-6,9H,2-4H2,1H3.
What are the key properties of 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol?
1-(4,5-dihydroimidazol-1-yl)propane-1-thiol has a molecular weight of 144.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroimidazol-1-yl)propane-1-thiol is sourced from PubChem (CID 173272070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).