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

C9H10N2S — CID 45120784

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol
SMILESSc1cccc(C2=NCCN2)c1
InChIInChI=1S/C9H10N2S/c12-8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6,12H,4-5H2,(H,10,11)
InChIKeyLPLOQOOTZGQTML-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.33
Rot. Bonds1

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

3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol (PubChem CID 45120784) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol
PubChem CID45120784
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol
SMILESSc1cccc(C2=NCCN2)c1
InChIInChI=1S/C9H10N2S/c12-8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6,12H,4-5H2,(H,10,11)
InChIKeyLPLOQOOTZGQTML-UHFFFAOYSA-N
XLogP1.33
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
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 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol (CID 45120784) is 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol is Sc1cccc(C2=NCCN2)c1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol?
The InChIKey is LPLOQOOTZGQTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c12-8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6,12H,4-5H2,(H,10,11).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol?
3-(4,5-dihydro-1H-imidazol-2-yl)benzenethiol has a molecular weight of 178.26 g/mol, XLogP of 1.33, 1 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)benzenethiol is sourced from PubChem (CID 45120784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).