4-(pentylamino)cyclohexa-2,4-diene-1-thiol

C11H19NS — CID 170127143

IUPAC4-(pentylamino)cyclohexa-2,4-diene-1-thiol
SMILESCCCCCNC1=CCC(S)C=C1
InChIInChI=1S/C11H19NS/c1-2-3-4-9-12-10-5-7-11(13)8-6-10/h5-7,11-13H,2-4,8-9H2,1H3
InChIKeyGCQZEJGFZVJMLU-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.91
Rot. Bonds5

About 4-(pentylamino)cyclohexa-2,4-diene-1-thiol

4-(pentylamino)cyclohexa-2,4-diene-1-thiol (PubChem CID 170127143) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 4-(pentylamino)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name4-(pentylamino)cyclohexa-2,4-diene-1-thiol
PubChem CID170127143
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name4-(pentylamino)cyclohexa-2,4-diene-1-thiol
SMILESCCCCCNC1=CCC(S)C=C1
InChIInChI=1S/C11H19NS/c1-2-3-4-9-12-10-5-7-11(13)8-6-10/h5-7,11-13H,2-4,8-9H2,1H3
InChIKeyGCQZEJGFZVJMLU-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pentylamino)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 4-(pentylamino)cyclohexa-2,4-diene-1-thiol (CID 170127143) is 4-(pentylamino)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 4-(pentylamino)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 4-(pentylamino)cyclohexa-2,4-diene-1-thiol is CCCCCNC1=CCC(S)C=C1.
What is the InChIKey of 4-(pentylamino)cyclohexa-2,4-diene-1-thiol?
The InChIKey is GCQZEJGFZVJMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-2-3-4-9-12-10-5-7-11(13)8-6-10/h5-7,11-13H,2-4,8-9H2,1H3.
What are the key properties of 4-(pentylamino)cyclohexa-2,4-diene-1-thiol?
4-(pentylamino)cyclohexa-2,4-diene-1-thiol has a molecular weight of 197.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylamino)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 170127143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).