3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol

C8H11F2NS — CID 163588621

IUPAC3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol
SMILESCNC1C(F)=CC(F)=C(C)C1S
InChIInChI=1S/C8H11F2NS/c1-4-5(9)3-6(10)7(11-2)8(4)12/h3,7-8,11-12H,1-2H3
InChIKeyGNQBRUYXOBQRHN-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.98
Rot. Bonds1

About 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol

3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol (PubChem CID 163588621) has the molecular formula C8H11F2NS and a molecular weight of 191.25 g/mol. Its IUPAC name is 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol
PubChem CID163588621
Molecular FormulaC8H11F2NS
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol
SMILESCNC1C(F)=CC(F)=C(C)C1S
InChIInChI=1S/C8H11F2NS/c1-4-5(9)3-6(10)7(11-2)8(4)12/h3,7-8,11-12H,1-2H3
InChIKeyGNQBRUYXOBQRHN-UHFFFAOYSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.98
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 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol (CID 163588621) is 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol is CNC1C(F)=CC(F)=C(C)C1S.
What is the InChIKey of 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol?
The InChIKey is GNQBRUYXOBQRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NS/c1-4-5(9)3-6(10)7(11-2)8(4)12/h3,7-8,11-12H,1-2H3.
What are the key properties of 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol?
3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol has a molecular weight of 191.25 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 163588621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).