5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline

C13H16ClN3S — CID 67972244

IUPAC5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cnc(CSc2ccc(Cl)cc2N)c1
InChIInChI=1S/C13H16ClN3S/c1-2-5-17-7-11(16-9-17)8-18-13-4-3-10(14)6-12(13)15/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyKCHSYXUWGSNGSF-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.82
Rot. Bonds5

About 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline

5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline (PubChem CID 67972244) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline
PubChem CID67972244
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cnc(CSc2ccc(Cl)cc2N)c1
InChIInChI=1S/C13H16ClN3S/c1-2-5-17-7-11(16-9-17)8-18-13-4-3-10(14)6-12(13)15/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyKCHSYXUWGSNGSF-UHFFFAOYSA-N
XLogP3.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline 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 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline (CID 67972244) is 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline is CCCn1cnc(CSc2ccc(Cl)cc2N)c1.
What is the InChIKey of 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline?
The InChIKey is KCHSYXUWGSNGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-2-5-17-7-11(16-9-17)8-18-13-4-3-10(14)6-12(13)15/h3-4,6-7,9H,2,5,8,15H2,1H3.
What are the key properties of 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline?
5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline has a molecular weight of 281.81 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-propylimidazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 67972244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).