N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine

C16H16N2S — CID 135072825

IUPACN-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine
SMILES[C-]#[N+]CCC/C(=N\Cc1ccccc1)c1cccs1
InChIInChI=1S/C16H16N2S/c1-17-11-5-9-15(16-10-6-12-19-16)18-13-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2/b18-15+
InChIKeyYGXMFRVRKLHYFC-OBGWFSINSA-N
MW268.39 g/mol
LogP4.44
Rot. Bonds6

About N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine

N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine (PubChem CID 135072825) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine.

Molecular Properties

Compound NameN-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine
PubChem CID135072825
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC NameN-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine
SMILES[C-]#[N+]CCC/C(=N\Cc1ccccc1)c1cccs1
InChIInChI=1S/C16H16N2S/c1-17-11-5-9-15(16-10-6-12-19-16)18-13-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2/b18-15+
InChIKeyYGXMFRVRKLHYFC-OBGWFSINSA-N
XLogP4.44
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine?
The IUPAC name of N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine (CID 135072825) is N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine.
What is the SMILES notation for N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine?
The canonical SMILES for N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine is [C-]#[N+]CCC/C(=N\Cc1ccccc1)c1cccs1.
What is the InChIKey of N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine?
The InChIKey is YGXMFRVRKLHYFC-OBGWFSINSA-N. The full InChI is InChI=1S/C16H16N2S/c1-17-11-5-9-15(16-10-6-12-19-16)18-13-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2/b18-15+.
What are the key properties of N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine?
N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine has a molecular weight of 268.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-isocyano-1-thiophen-2-ylbutan-1-imine is sourced from PubChem (CID 135072825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).