2-aminocyclohepta-2,4,6-triene-1-thione

C7H7NS — CID 5372360

IUPAC2-aminocyclohepta-2,4,6-triene-1-thione
SMILESNc1cccccc1=S
InChIInChI=1S/C7H7NS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9)
InChIKeyPPLLQJLYBBNMOD-UHFFFAOYSA-N
MW137.21 g/mol
LogP2.00
Rot. Bonds

About 2-aminocyclohepta-2,4,6-triene-1-thione

2-aminocyclohepta-2,4,6-triene-1-thione (PubChem CID 5372360) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 2-aminocyclohepta-2,4,6-triene-1-thione.

Molecular Properties

Compound Name2-aminocyclohepta-2,4,6-triene-1-thione
PubChem CID5372360
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name2-aminocyclohepta-2,4,6-triene-1-thione
SMILESNc1cccccc1=S
InChIInChI=1S/C7H7NS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9)
InChIKeyPPLLQJLYBBNMOD-UHFFFAOYSA-N
XLogP2.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminocyclohepta-2,4,6-triene-1-thione?
The IUPAC name of 2-aminocyclohepta-2,4,6-triene-1-thione (CID 5372360) is 2-aminocyclohepta-2,4,6-triene-1-thione.
What is the SMILES notation for 2-aminocyclohepta-2,4,6-triene-1-thione?
The canonical SMILES for 2-aminocyclohepta-2,4,6-triene-1-thione is Nc1cccccc1=S.
What is the InChIKey of 2-aminocyclohepta-2,4,6-triene-1-thione?
The InChIKey is PPLLQJLYBBNMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9).
What are the key properties of 2-aminocyclohepta-2,4,6-triene-1-thione?
2-aminocyclohepta-2,4,6-triene-1-thione has a molecular weight of 137.21 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminocyclohepta-2,4,6-triene-1-thione is sourced from PubChem (CID 5372360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).