N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine

C30H33NS — CID 131994237

IUPACN-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
SMILESC=C(C/N=C(\CCCCCC)C(=C)c1ccc(Sc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H33NS/c1-4-5-6-13-18-30(31-23-24(2)26-14-9-7-10-15-26)25(3)27-19-21-29(22-20-27)32-28-16-11-8-12-17-28/h7-12,14-17,19-22H,2-6,13,18,23H2,1H3/b31-30+
InChIKeyMITOARHFOFAIGI-NVQSTNCTSA-N
MW439.67 g/mol
LogP8.98
Rot. Bonds12

About N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine

N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine (PubChem CID 131994237) has the molecular formula C30H33NS and a molecular weight of 439.67 g/mol. Its IUPAC name is N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine.

Molecular Properties

Compound NameN-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
PubChem CID131994237
Molecular FormulaC30H33NS
Molecular Weight439.67 g/mol
Exact Mass439.23
IUPAC NameN-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
SMILESC=C(C/N=C(\CCCCCC)C(=C)c1ccc(Sc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H33NS/c1-4-5-6-13-18-30(31-23-24(2)26-14-9-7-10-15-26)25(3)27-19-21-29(22-20-27)32-28-16-11-8-12-17-28/h7-12,14-17,19-22H,2-6,13,18,23H2,1H3/b31-30+
InChIKeyMITOARHFOFAIGI-NVQSTNCTSA-N
XLogP8.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The IUPAC name of N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine (CID 131994237) is N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine.
What is the SMILES notation for N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The canonical SMILES for N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine is C=C(C/N=C(\CCCCCC)C(=C)c1ccc(Sc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The InChIKey is MITOARHFOFAIGI-NVQSTNCTSA-N. The full InChI is InChI=1S/C30H33NS/c1-4-5-6-13-18-30(31-23-24(2)26-14-9-7-10-15-26)25(3)27-19-21-29(22-20-27)32-28-16-11-8-12-17-28/h7-12,14-17,19-22H,2-6,13,18,23H2,1H3/b31-30+.
What are the key properties of N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine has a molecular weight of 439.67 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine is sourced from PubChem (CID 131994237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).