N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine

C14H15ClFN3S — CID 13376127

IUPACN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine
SMILESCCCSC/C(=N\c1ccc(F)cc1Cl)n1ccnc1
InChIInChI=1S/C14H15ClFN3S/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h3-6,8,10H,2,7,9H2,1H3/b18-14+
InChIKeyJPGZDUJHJCPZIT-NBVRZTHBSA-N
MW311.81 g/mol
LogP4.40
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine

N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine (PubChem CID 13376127) has the molecular formula C14H15ClFN3S and a molecular weight of 311.81 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine
PubChem CID13376127
Molecular FormulaC14H15ClFN3S
Molecular Weight311.81 g/mol
Exact Mass311.07
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine
SMILESCCCSC/C(=N\c1ccc(F)cc1Cl)n1ccnc1
InChIInChI=1S/C14H15ClFN3S/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h3-6,8,10H,2,7,9H2,1H3/b18-14+
InChIKeyJPGZDUJHJCPZIT-NBVRZTHBSA-N
XLogP4.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine (CID 13376127) is N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine is CCCSC/C(=N\c1ccc(F)cc1Cl)n1ccnc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine?
The InChIKey is JPGZDUJHJCPZIT-NBVRZTHBSA-N. The full InChI is InChI=1S/C14H15ClFN3S/c1-2-7-20-9-14(19-6-5-17-10-19)18-13-4-3-11(16)8-12(13)15/h3-6,8,10H,2,7,9H2,1H3/b18-14+.
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine?
N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine has a molecular weight of 311.81 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-imidazol-1-yl-2-propylsulfanylethanimine is sourced from PubChem (CID 13376127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).