N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide

C13H14N4OS — CID 104614301

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide
SMILESCC(CC(N)=S)NC(=O)c1cccc2nccnc12
InChIInChI=1S/C13H14N4OS/c1-8(7-11(14)19)17-13(18)9-3-2-4-10-12(9)16-6-5-15-10/h2-6,8H,7H2,1H3,(H2,14,19)(H,17,18)
InChIKeyTUPKZOMJOAQECR-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.42
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide (PubChem CID 104614301) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide
PubChem CID104614301
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide
SMILESCC(CC(N)=S)NC(=O)c1cccc2nccnc12
InChIInChI=1S/C13H14N4OS/c1-8(7-11(14)19)17-13(18)9-3-2-4-10-12(9)16-6-5-15-10/h2-6,8H,7H2,1H3,(H2,14,19)(H,17,18)
InChIKeyTUPKZOMJOAQECR-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-sulfanylidenepropan-2-yl)quinoxaline-5-carboxamide
CID 104614287
N-(4-aminobutan-2-yl)quinoxaline-5-carboxamide
CID 104613993
N-butan-2-ylquinoxaline-5-carboxamide
CID 110701330
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 62092430
N-(2-methylpropoxy)quinoxaline-5-carboxamide
CID 104578317
N-(1,1-dimethoxypropan-2-yl)quinoxaline-5-carboxamide
CID 104614319
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]quinoxaline-5-carboxamide
CID 104615583
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoxaline-5-carboxamide
CID 131925216
N-[2-(propan-2-ylamino)ethyl]quinoxaline-5-carboxamide
CID 104615463
N-(2-hydroxy-3-methylbutyl)quinoxaline-5-carboxamide
CID 104580610
N-(2-methoxyethoxy)quinoxaline-5-carboxamide
CID 113428897
N-(3-chlorobutyl)quinoxaline-5-carboxamide
CID 104615743

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide (CID 104614301) is N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide is CC(CC(N)=S)NC(=O)c1cccc2nccnc12.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide?
The InChIKey is TUPKZOMJOAQECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8(7-11(14)19)17-13(18)9-3-2-4-10-12(9)16-6-5-15-10/h2-6,8H,7H2,1H3,(H2,14,19)(H,17,18).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-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-(4-amino-4-sulfanylidenebutan-2-yl)quinoxaline-5-carboxamide is sourced from PubChem (CID 104614301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).