4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde

C13H14N2OS — CID 21193608

IUPAC4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde
SMILESS=Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H14N2OS/c17-9-11-3-5-13(6-4-11)16-7-1-2-12-8-14-10-15-12/h3-6,8-10H,1-2,7H2,(H,14,15)
InChIKeyPASMIHVAMMFDES-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.77
Rot. Bonds6

About 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde

4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde (PubChem CID 21193608) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde.

Molecular Properties

Compound Name4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde
PubChem CID21193608
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde
SMILESS=Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H14N2OS/c17-9-11-3-5-13(6-4-11)16-7-1-2-12-8-14-10-15-12/h3-6,8-10H,1-2,7H2,(H,14,15)
InChIKeyPASMIHVAMMFDES-UHFFFAOYSA-N
XLogP2.77
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde 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

[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol
CID 87662551
5-[2-(4-methylphenoxy)ethyl]-1H-imidazole
CID 10536116
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]imidazole
CID 21193484
5-[2-(4-propylphenoxy)ethyl]-1H-imidazole
CID 10376572
4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
CID 69022253
3-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 21193526
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 10828008
5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655
2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde
CID 87137018
5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759
6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one
CID 67730589

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde?
The IUPAC name of 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde (CID 21193608) is 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde.
What is the SMILES notation for 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde?
The canonical SMILES for 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde is S=Cc1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde?
The InChIKey is PASMIHVAMMFDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c17-9-11-3-5-13(6-4-11)16-7-1-2-12-8-14-10-15-12/h3-6,8-10H,1-2,7H2,(H,14,15).
What are the key properties of 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde?
4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde has a molecular weight of 246.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde is sourced from PubChem (CID 21193608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).