3-isoquinolin-1-yl-1H-imidazole-2-thione

C12H9N3S — CID 10728009

IUPAC3-isoquinolin-1-yl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1nccc2ccccc12
InChIInChI=1S/C12H9N3S/c16-12-14-7-8-15(12)11-10-4-2-1-3-9(10)5-6-13-11/h1-8H,(H,14,16)
InChIKeyZHJYOIDMPHVTAE-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.08
Rot. Bonds1

About 3-isoquinolin-1-yl-1H-imidazole-2-thione

3-isoquinolin-1-yl-1H-imidazole-2-thione (PubChem CID 10728009) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-isoquinolin-1-yl-1H-imidazole-2-thione
PubChem CID10728009
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name3-isoquinolin-1-yl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1nccc2ccccc12
InChIInChI=1S/C12H9N3S/c16-12-14-7-8-15(12)11-10-4-2-1-3-9(10)5-6-13-11/h1-8H,(H,14,16)
InChIKeyZHJYOIDMPHVTAE-UHFFFAOYSA-N
XLogP3.08
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyrimidin-2-yl-1H-imidazole-2-thione
CID 10821198
5-isoquinolin-1-yl-[1,3]dioxolo[4,5-f]indole
CID 164673967
1-(5-methoxyindol-1-yl)isoquinoline
CID 162514100
1-(diazepan-1-yl)isoquinoline
CID 142775679
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
4-isoquinolin-1-ylthiomorpholine
CID 171328602
1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
CID 140735560
1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride
CID 86596397
1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 104977385
3-isoquinolin-1-yl-3-azabicyclo[3.1.0]hexan-6-amine
CID 69122033
ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate
CID 14052421
ethane;1-(4-methylpyrazol-1-yl)isoquinoline
CID 144804353

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-1H-imidazole-2-thione?
The IUPAC name of 3-isoquinolin-1-yl-1H-imidazole-2-thione (CID 10728009) is 3-isoquinolin-1-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-isoquinolin-1-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-isoquinolin-1-yl-1H-imidazole-2-thione is S=c1[nH]ccn1-c1nccc2ccccc12.
What is the InChIKey of 3-isoquinolin-1-yl-1H-imidazole-2-thione?
The InChIKey is ZHJYOIDMPHVTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c16-12-14-7-8-15(12)11-10-4-2-1-3-9(10)5-6-13-11/h1-8H,(H,14,16).
What are the key properties of 3-isoquinolin-1-yl-1H-imidazole-2-thione?
3-isoquinolin-1-yl-1H-imidazole-2-thione has a molecular weight of 227.29 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-1H-imidazole-2-thione is sourced from PubChem (CID 10728009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).