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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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).