5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid

C12H17N3O3S — CID 120688956

IUPAC5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid
SMILESCC(C)(C)SCCNC(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)19-5-4-13-10(16)8-6-15-9(7-14-8)11(17)18/h6-7H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyJOJUCGFUWHQUTO-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.44
Rot. Bonds5

About 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid

5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid (PubChem CID 120688956) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid
PubChem CID120688956
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid
SMILESCC(C)(C)SCCNC(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)19-5-4-13-10(16)8-6-15-9(7-14-8)11(17)18/h6-7H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyJOJUCGFUWHQUTO-UHFFFAOYSA-N
XLogP1.44
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-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-[(4-hydroxy-2-methylbutan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 120689751
5-[(2-methylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685133
5-[[2-(2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685423
5-(3-cyclohexylpropylcarbamoyl)pyrazine-2-carboxylic acid
CID 120685018
5-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685817
5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685725
5-[2-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685339
5-[(2-ethyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685814
6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 63959923
5-[(4-hydroxy-2-methylpentyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685745
5-[(3-methylcyclobutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120689052
5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685485

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid (CID 120688956) is 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid is CC(C)(C)SCCNC(=O)c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid?
The InChIKey is JOJUCGFUWHQUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,3)19-5-4-13-10(16)8-6-15-9(7-14-8)11(17)18/h6-7H,4-5H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid?
5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylsulfanylethylcarbamoyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 120688956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).