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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Related Compounds

CID 89425971
CID 89425971
CID 143527388
CID 143527388
CID 164111977
CID 164111977
CID 167222853
CID 167222853
CID 59200555
CID 59200555
CID 90308460
CID 90308460
CID 141823349
CID 141823349
CID 142463288
CID 142463288
CID 170198684
CID 170198684

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).