5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol

C8H11NS — CID 144517351

IUPAC5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol
SMILESCC1=C(N)C=CC(S)=CC1
InChIInChI=1S/C8H11NS/c1-6-2-3-7(10)4-5-8(6)9/h3-5,10H,2,9H2,1H3
InChIKeyQZSUYDQNJRLJMG-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.99
Rot. Bonds

About 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol

5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol (PubChem CID 144517351) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol.

Molecular Properties

Compound Name5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol
PubChem CID144517351
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol
SMILESCC1=C(N)C=CC(S)=CC1
InChIInChI=1S/C8H11NS/c1-6-2-3-7(10)4-5-8(6)9/h3-5,10H,2,9H2,1H3
InChIKeyQZSUYDQNJRLJMG-UHFFFAOYSA-N
XLogP1.99
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol?
The IUPAC name of 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol (CID 144517351) is 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol.
What is the SMILES notation for 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol?
The canonical SMILES for 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol is CC1=C(N)C=CC(S)=CC1.
What is the InChIKey of 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol?
The InChIKey is QZSUYDQNJRLJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-2-3-7(10)4-5-8(6)9/h3-5,10H,2,9H2,1H3.
What are the key properties of 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol?
5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol has a molecular weight of 153.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol is sourced from PubChem (CID 144517351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).