5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid

C12H19NO3S — CID 103265349

IUPAC5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCSC(C)(C)CNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C12H19NO3S/c1-8-9(5-10(16-8)11(14)15)6-13-7-12(2,3)17-4/h5,13H,6-7H2,1-4H3,(H,14,15)
InChIKeyXVACHALVTWUFCF-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.52
Rot. Bonds6

About 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid

5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 103265349) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
PubChem CID103265349
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCSC(C)(C)CNCc1cc(C(=O)O)oc1C
InChIInChI=1S/C12H19NO3S/c1-8-9(5-10(16-8)11(14)15)6-13-7-12(2,3)17-4/h5,13H,6-7H2,1-4H3,(H,14,15)
InChIKeyXVACHALVTWUFCF-UHFFFAOYSA-N
XLogP2.52
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937
5-methyl-4-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103257600
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265333
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103244446
4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106097419
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid (CID 103265349) is 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid is CSC(C)(C)CNCc1cc(C(=O)O)oc1C.
What is the InChIKey of 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is XVACHALVTWUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8-9(5-10(16-8)11(14)15)6-13-7-12(2,3)17-4/h5,13H,6-7H2,1-4H3,(H,14,15).
What are the key properties of 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103265349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).