3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid

C10H12N4O4S — CID 10214784

IUPAC3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)(CNC(=O)c1nccnc1C(=O)O)SN=O
InChIInChI=1S/C10H12N4O4S/c1-10(2,19-14-18)5-13-8(15)6-7(9(16)17)12-4-3-11-6/h3-4H,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJCLPIXUAJPJWEI-UHFFFAOYSA-N
MW284.30 g/mol
LogP1.10
Rot. Bonds6

About 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid

3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 10214784) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID10214784
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC Name3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)(CNC(=O)c1nccnc1C(=O)O)SN=O
InChIInChI=1S/C10H12N4O4S/c1-10(2,19-14-18)5-13-8(15)6-7(9(16)17)12-4-3-11-6/h3-4H,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJCLPIXUAJPJWEI-UHFFFAOYSA-N
XLogP1.10
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pyrazine-2,3-dicarboxylic acid monoamide
CID 556798
3-Allophanoylpyrazine-2-carboxylic acid
CID 273066
3-[[(E)-1-cyanoprop-1-en-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 5714557
3-(4-Methylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 2809924
3-[4-(2-Hydroxyethyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 2809927
3-(1-Cyanoprop-1-en-2-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 2811188
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}pyrazine-2-carboxylic acid
CID 22310200
3-(Piperidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 25631470
3-[(Butylamino)carbonyl]-2-pyrazinecarboxylic acid
CID 3713004
3-[N-(methylethyl)carbamoyl]pyrazine-2-carboxylic acid
CID 5183646
Azanium 3-carbamoylpyrazine-2-carboxylate
CID 45382205
3-[(3,3,3-Trifluoro-2,2-dimethylpropyl)carbamoyl]pyrazine-2-carboxylic acid
CID 167933861

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid (CID 10214784) is 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid is CC(C)(CNC(=O)c1nccnc1C(=O)O)SN=O.
What is the InChIKey of 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is JCLPIXUAJPJWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-10(2,19-14-18)5-13-8(15)6-7(9(16)17)12-4-3-11-6/h3-4H,5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 284.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2-nitrososulfanylpropyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10214784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).