N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine

C15H22ClNS — CID 19023626

IUPACN-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine
SMILESCCCC/N=C/c1ccccc1SCCCCCl
InChIInChI=1S/C15H22ClNS/c1-2-3-11-17-13-14-8-4-5-9-15(14)18-12-7-6-10-16/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3/b17-13+
InChIKeyWJRZRILNDQDTIL-GHRIWEEISA-N
MW283.87 g/mol
LogP5.02
Rot. Bonds9

About N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine

N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine (PubChem CID 19023626) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine.

Molecular Properties

Compound NameN-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine
PubChem CID19023626
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC NameN-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine
SMILESCCCC/N=C/c1ccccc1SCCCCCl
InChIInChI=1S/C15H22ClNS/c1-2-3-11-17-13-14-8-4-5-9-15(14)18-12-7-6-10-16/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3/b17-13+
InChIKeyWJRZRILNDQDTIL-GHRIWEEISA-N
XLogP5.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.87
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine?
The IUPAC name of N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine (CID 19023626) is N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine.
What is the SMILES notation for N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine?
The canonical SMILES for N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine is CCCC/N=C/c1ccccc1SCCCCCl.
What is the InChIKey of N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine?
The InChIKey is WJRZRILNDQDTIL-GHRIWEEISA-N. The full InChI is InChI=1S/C15H22ClNS/c1-2-3-11-17-13-14-8-4-5-9-15(14)18-12-7-6-10-16/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3/b17-13+.
What are the key properties of N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine?
N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine has a molecular weight of 283.87 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(4-chlorobutylsulfanyl)phenyl]methanimine is sourced from PubChem (CID 19023626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).