5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C12H18N4O3S — CID 115986418

IUPAC5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCSCCN(C)C(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-15(3-4-20-2)12(19)16-6-9-8(13-7-14-9)5-10(16)11(17)18/h7,10H,3-6H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyFRYALELYPBUMMQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.64
Rot. Bonds4

About 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 115986418) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID115986418
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCSCCN(C)C(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-15(3-4-20-2)12(19)16-6-9-8(13-7-14-9)5-10(16)11(17)18/h7,10H,3-6H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyFRYALELYPBUMMQ-UHFFFAOYSA-N
XLogP0.64
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 115986418) is 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CSCCN(C)C(=O)N1Cc2[nH]cnc2CC1C(=O)O.
What is the InChIKey of 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is FRYALELYPBUMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-15(3-4-20-2)12(19)16-6-9-8(13-7-14-9)5-10(16)11(17)18/h7,10H,3-6H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 115986418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).