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

C25H31NS — CID 131989296

IUPACN-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
SMILESC=C(C)C/N=C(\CCCCCC)C(=C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C25H31NS/c1-5-6-7-11-14-25(26-19-20(2)3)21(4)22-15-17-24(18-16-22)27-23-12-9-8-10-13-23/h8-10,12-13,15-18H,2,4-7,11,14,19H2,1,3H3/b26-25+
InChIKeyCNPHNWHOLXDFEQ-OCEACIFDSA-N
MW377.60 g/mol
LogP7.84
Rot. Bonds11

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

N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine (PubChem CID 131989296) has the molecular formula C25H31NS and a molecular weight of 377.60 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
PubChem CID131989296
Molecular FormulaC25H31NS
Molecular Weight377.60 g/mol
Exact Mass377.22
IUPAC NameN-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
SMILESC=C(C)C/N=C(\CCCCCC)C(=C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C25H31NS/c1-5-6-7-11-14-25(26-19-20(2)3)21(4)22-15-17-24(18-16-22)27-23-12-9-8-10-13-23/h8-10,12-13,15-18H,2,4-7,11,14,19H2,1,3H3/b26-25+
InChIKeyCNPHNWHOLXDFEQ-OCEACIFDSA-N
XLogP7.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 57.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The IUPAC name of N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine (CID 131989296) is N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The canonical SMILES for N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine is C=C(C)C/N=C(\CCCCCC)C(=C)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
The InChIKey is CNPHNWHOLXDFEQ-OCEACIFDSA-N. The full InChI is InChI=1S/C25H31NS/c1-5-6-7-11-14-25(26-19-20(2)3)21(4)22-15-17-24(18-16-22)27-23-12-9-8-10-13-23/h8-10,12-13,15-18H,2,4-7,11,14,19H2,1,3H3/b26-25+.
What are the key properties of N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine?
N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine has a molecular weight of 377.60 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine is sourced from PubChem (CID 131989296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).