7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol

C9H11NS — CID 142178514

IUPAC7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol
SMILESC/C=N/C1=CC=CCC=C1S
InChIInChI=1S/C9H11NS/c1-2-10-8-6-4-3-5-7-9(8)11/h2-4,6-7,11H,5H2,1H3/b10-2+
InChIKeyJCPPUMUMGFRDBV-WTDSWWLTSA-N
MW165.26 g/mol
LogP2.73
Rot. Bonds1

About 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol

7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol (PubChem CID 142178514) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol.

Molecular Properties

Compound Name7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol
PubChem CID142178514
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol
SMILESC/C=N/C1=CC=CCC=C1S
InChIInChI=1S/C9H11NS/c1-2-10-8-6-4-3-5-7-9(8)11/h2-4,6-7,11H,5H2,1H3/b10-2+
InChIKeyJCPPUMUMGFRDBV-WTDSWWLTSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol?
The IUPAC name of 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol (CID 142178514) is 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol.
What is the SMILES notation for 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol?
The canonical SMILES for 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol is C/C=N/C1=CC=CCC=C1S.
What is the InChIKey of 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol?
The InChIKey is JCPPUMUMGFRDBV-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-10-8-6-4-3-5-7-9(8)11/h2-4,6-7,11H,5H2,1H3/b10-2+.
What are the key properties of 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol?
7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol has a molecular weight of 165.26 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylideneamino)cyclohepta-1,4,6-triene-1-thiol is sourced from PubChem (CID 142178514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).