3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid

C10H13N3O3S — CID 104743655

IUPAC3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid
SMILESCSCCNC(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-17-6-5-12-10(16)13-7-3-2-4-11-8(7)9(14)15/h2-4H,5-6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZLUSXIKBYSUNKD-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.26
Rot. Bonds5

About 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid

3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid (PubChem CID 104743655) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid
PubChem CID104743655
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid
SMILESCSCCNC(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-17-6-5-12-10(16)13-7-3-2-4-11-8(7)9(14)15/h2-4H,5-6H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZLUSXIKBYSUNKD-UHFFFAOYSA-N
XLogP1.26
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-methylsulfanylethylcarbamoylamino)pyridine-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

3-(2-pyridin-2-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743183
3-(3-pyrrolidin-1-ylpropylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743602
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pyridine-2-carboxylic acid
CID 104743648
3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743387
3-[(4-methylsulfanylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743166
3-(2,3-dimethylbutanoylamino)pyridine-2-carboxylic acid
CID 104740180
3-[(3,4-dimethylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743195
3-[(3-methylcyclopentyl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 107414579
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106402593
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020866
3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106037408
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 104743674

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid (CID 104743655) is 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid is CSCCNC(=O)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid?
The InChIKey is ZLUSXIKBYSUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-17-6-5-12-10(16)13-7-3-2-4-11-8(7)9(14)15/h2-4H,5-6H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid?
3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylcarbamoylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 104743655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).