2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde

C16H20N2O2S — CID 19704246

IUPAC2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde
SMILESCCCCc1nc(SCc2ccc(OC)cc2)c(C=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-3-4-5-15-17-14(10-19)16(18-15)21-11-12-6-8-13(20-2)9-7-12/h6-10H,3-5,11H2,1-2H3,(H,17,18)
InChIKeyHLTAUXFSEAKJSW-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.87
Rot. Bonds8

About 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde

2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde (PubChem CID 19704246) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde
PubChem CID19704246
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde
SMILESCCCCc1nc(SCc2ccc(OC)cc2)c(C=O)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-3-4-5-15-17-14(10-19)16(18-15)21-11-12-6-8-13(20-2)9-7-12/h6-10H,3-5,11H2,1-2H3,(H,17,18)
InChIKeyHLTAUXFSEAKJSW-UHFFFAOYSA-N
XLogP3.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde (CID 19704246) is 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde is CCCCc1nc(SCc2ccc(OC)cc2)c(C=O)[nH]1.
What is the InChIKey of 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde?
The InChIKey is HLTAUXFSEAKJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-4-5-15-17-14(10-19)16(18-15)21-11-12-6-8-13(20-2)9-7-12/h6-10H,3-5,11H2,1-2H3,(H,17,18).
What are the key properties of 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde?
2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde has a molecular weight of 304.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 19704246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).