2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol

C28H40N4S — CID 101368707

IUPAC2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol
SMILESSCC/N=C/CCC/C=N/c1ccc(/N=C/CCC/C=N/C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H40N4S/c33-16-15-29-11-3-1-4-12-30-26-7-9-27(10-8-26)31-13-5-2-6-14-32-28-20-23-17-24(21-28)19-25(18-23)22-28/h7-14,23-25,33H,1-6,15-22H2/b29-11+,30-12+,31-13+,32-14+
InChIKeyQPOBGDIJXMZKOB-ICGIUJTJSA-N
MW464.72 g/mol
LogP7.47
Rot. Bonds13

About 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol

2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol (PubChem CID 101368707) has the molecular formula C28H40N4S and a molecular weight of 464.72 g/mol. Its IUPAC name is 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol.

Molecular Properties

Compound Name2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol
PubChem CID101368707
Molecular FormulaC28H40N4S
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Name2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol
SMILESSCC/N=C/CCC/C=N/c1ccc(/N=C/CCC/C=N/C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H40N4S/c33-16-15-29-11-3-1-4-12-30-26-7-9-27(10-8-26)31-13-5-2-6-14-32-28-20-23-17-24(21-28)19-25(18-23)22-28/h7-14,23-25,33H,1-6,15-22H2/b29-11+,30-12+,31-13+,32-14+
InChIKeyQPOBGDIJXMZKOB-ICGIUJTJSA-N
XLogP7.47
TPSA49.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol?
The IUPAC name of 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol (CID 101368707) is 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol.
What is the SMILES notation for 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol?
The canonical SMILES for 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol is SCC/N=C/CCC/C=N/c1ccc(/N=C/CCC/C=N/C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol?
The InChIKey is QPOBGDIJXMZKOB-ICGIUJTJSA-N. The full InChI is InChI=1S/C28H40N4S/c33-16-15-29-11-3-1-4-12-30-26-7-9-27(10-8-26)31-13-5-2-6-14-32-28-20-23-17-24(21-28)19-25(18-23)22-28/h7-14,23-25,33H,1-6,15-22H2/b29-11+,30-12+,31-13+,32-14+.
What are the key properties of 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol?
2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol has a molecular weight of 464.72 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-(1-adamantylimino)pentylideneamino]phenyl]iminopentylideneamino]ethanethiol is sourced from PubChem (CID 101368707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).