3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol

C6H12N2S — CID 173272071

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol
SMILESSCCCC1=NCCN1
InChIInChI=1S/C6H12N2S/c9-5-1-2-6-7-3-4-8-6/h9H,1-5H2,(H,7,8)
InChIKeyFVMILMLFDXPCKE-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.70
Rot. Bonds3

About 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol

3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol (PubChem CID 173272071) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol
PubChem CID173272071
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol
SMILESSCCCC1=NCCN1
InChIInChI=1S/C6H12N2S/c9-5-1-2-6-7-3-4-8-6/h9H,1-5H2,(H,7,8)
InChIKeyFVMILMLFDXPCKE-UHFFFAOYSA-N
XLogP0.70
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydro-1H-imidazol-2-ylmethanethiol;hydrochloride
CID 24195687
(4,5-dihydro-1H-imidazol-2-yl)methanethiol
CID 426579
2-(b-Aminoethylimino)-pyrrolidine
CID 66490513
4,5-dihydro-1H-imidazol-2-ylmethanethiol;hydroiodide
CID 12689808
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethiol
CID 14960727
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial
CID 18785150
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial;hydrochloride
CID 20203276
3-(4,5-dihydro-1H-imidazol-2-yl)propan-1-amine
CID 69856077
4,5-dihydro-1H-imidazol-2-ylmethanethiol;hydrobromide
CID 88069071
2-(1-methylsulfanylethyl)-4,5-dihydro-1H-imidazole
CID 90875988
5-methyl-2-(1-methylsulfanylethyl)-4,5-dihydro-1H-imidazole
CID 91108953
[3-(4,5-dihydro-1H-imidazol-2-yl)propylamino]methanethiol
CID 123491315

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol (CID 173272071) is 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol is SCCCC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol?
The InChIKey is FVMILMLFDXPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c9-5-1-2-6-7-3-4-8-6/h9H,1-5H2,(H,7,8).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol?
3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol has a molecular weight of 144.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)propane-1-thiol is sourced from PubChem (CID 173272071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).