(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine

C15H23NS — CID 154967455

IUPAC(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine
SMILESCC/C=C/N=C1\SC(C)=C(C)\C1=C(\C)CCC
InChIInChI=1S/C15H23NS/c1-6-8-10-16-15-14(11(3)9-7-2)12(4)13(5)17-15/h8,10H,6-7,9H2,1-5H3/b10-8+,14-11+,16-15-
InChIKeyCGIZJZOOOKVVIS-HFMZZAKQSA-N
MW249.42 g/mol
LogP5.47
Rot. Bonds4

About (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine

(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine (PubChem CID 154967455) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine.

Molecular Properties

Compound Name(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine
PubChem CID154967455
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine
SMILESCC/C=C/N=C1\SC(C)=C(C)\C1=C(\C)CCC
InChIInChI=1S/C15H23NS/c1-6-8-10-16-15-14(11(3)9-7-2)12(4)13(5)17-15/h8,10H,6-7,9H2,1-5H3/b10-8+,14-11+,16-15-
InChIKeyCGIZJZOOOKVVIS-HFMZZAKQSA-N
XLogP5.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine?
The IUPAC name of (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine (CID 154967455) is (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine.
What is the SMILES notation for (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine?
The canonical SMILES for (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine is CC/C=C/N=C1\SC(C)=C(C)\C1=C(\C)CCC.
What is the InChIKey of (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine?
The InChIKey is CGIZJZOOOKVVIS-HFMZZAKQSA-N. The full InChI is InChI=1S/C15H23NS/c1-6-8-10-16-15-14(11(3)9-7-2)12(4)13(5)17-15/h8,10H,6-7,9H2,1-5H3/b10-8+,14-11+,16-15-.
What are the key properties of (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine?
(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine has a molecular weight of 249.42 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine is sourced from PubChem (CID 154967455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).