N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide

C13H14N4OS — CID 55126981

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2nccnc2c1)C(N)=S
InChIInChI=1S/C13H14N4OS/c1-2-9(12(14)19)17-13(18)8-3-4-10-11(7-8)16-6-5-15-10/h3-7,9H,2H2,1H3,(H2,14,19)(H,17,18)
InChIKeyDRIVAOLKBJRSRZ-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.42
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide

N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide (PubChem CID 55126981) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide
PubChem CID55126981
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2nccnc2c1)C(N)=S
InChIInChI=1S/C13H14N4OS/c1-2-9(12(14)19)17-13(18)8-3-4-10-11(7-8)16-6-5-15-10/h3-7,9H,2H2,1H3,(H2,14,19)(H,17,18)
InChIKeyDRIVAOLKBJRSRZ-UHFFFAOYSA-N
XLogP1.42
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenebutan-2-yl)-2-methylpyridine-4-carboxamide
CID 106752988
2-(quinoxaline-6-carbonylamino)pentanoic acid
CID 62849348
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 107675964
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
CID 113396718
N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide
CID 76975214
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
CID 61119501
2-(quinoline-6-carbonylamino)butanoic acid
CID 62848486
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409
methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
CID 103493378
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide (CID 55126981) is N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide is CCC(NC(=O)c1ccc2nccnc2c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide?
The InChIKey is DRIVAOLKBJRSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-9(12(14)19)17-13(18)8-3-4-10-11(7-8)16-6-5-15-10/h3-7,9H,2H2,1H3,(H2,14,19)(H,17,18).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide is sourced from PubChem (CID 55126981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).