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

C8H13NS — CID 163557379

IUPAC5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol
SMILESCNC1=C(S)CC(C)C=C1
InChIInChI=1S/C8H13NS/c1-6-3-4-7(9-2)8(10)5-6/h3-4,6,9-10H,5H2,1-2H3
InChIKeyFOGRWUUXDFPVDU-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.94
Rot. Bonds1

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

5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol (PubChem CID 163557379) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol
PubChem CID163557379
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol
SMILESCNC1=C(S)CC(C)C=C1
InChIInChI=1S/C8H13NS/c1-6-3-4-7(9-2)8(10)5-6/h3-4,6,9-10H,5H2,1-2H3
InChIKeyFOGRWUUXDFPVDU-UHFFFAOYSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.94
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-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol (CID 163557379) is 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol is CNC1=C(S)CC(C)C=C1.
What is the InChIKey of 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol?
The InChIKey is FOGRWUUXDFPVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-3-4-7(9-2)8(10)5-6/h3-4,6,9-10H,5H2,1-2H3.
What are the key properties of 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol?
5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol has a molecular weight of 155.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(methylamino)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 163557379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).