N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine

C18H21NS — CID 166682417

IUPACN-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine
SMILESC=C/N=C1\C=C(/C2=C/C=C\C(C)/C=C\C2)SC1=C(C)C
InChIInChI=1S/C18H21NS/c1-5-19-16-12-17(20-18(16)13(2)3)15-10-6-8-14(4)9-7-11-15/h5-10,12,14H,1,11H2,2-4H3/b8-6-,9-7-,15-10+,19-16+
InChIKeyQCROPWTWPGSYHN-OYFVEVOYSA-N
MW283.44 g/mol
LogP5.57
Rot. Bonds2

About N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine

N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine (PubChem CID 166682417) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine.

Molecular Properties

Compound NameN-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine
PubChem CID166682417
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC NameN-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine
SMILESC=C/N=C1\C=C(/C2=C/C=C\C(C)/C=C\C2)SC1=C(C)C
InChIInChI=1S/C18H21NS/c1-5-19-16-12-17(20-18(16)13(2)3)15-10-6-8-14(4)9-7-11-15/h5-10,12,14H,1,11H2,2-4H3/b8-6-,9-7-,15-10+,19-16+
InChIKeyQCROPWTWPGSYHN-OYFVEVOYSA-N
XLogP5.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine?
The IUPAC name of N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine (CID 166682417) is N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine.
What is the SMILES notation for N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine?
The canonical SMILES for N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine is C=C/N=C1\C=C(/C2=C/C=C\C(C)/C=C\C2)SC1=C(C)C.
What is the InChIKey of N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine?
The InChIKey is QCROPWTWPGSYHN-OYFVEVOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-5-19-16-12-17(20-18(16)13(2)3)15-10-6-8-14(4)9-7-11-15/h5-10,12,14H,1,11H2,2-4H3/b8-6-,9-7-,15-10+,19-16+.
What are the key properties of N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine?
N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine has a molecular weight of 283.44 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-5-[(1E,3Z,6Z)-5-methylcycloocta-1,3,6-trien-1-yl]-2-propan-2-ylidenethiophen-3-imine is sourced from PubChem (CID 166682417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).