2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine

C21H17FN4S — CID 123918736

IUPAC2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine
SMILESCc1ccc(SNc2nc3ccccc3nc2Nc2ccccc2F)cc1
InChIInChI=1S/C21H17FN4S/c1-14-10-12-15(13-11-14)27-26-21-20(23-17-7-3-2-6-16(17)22)24-18-8-4-5-9-19(18)25-21/h2-13H,1H3,(H,23,24)(H,25,26)
InChIKeyMKRVHXFFSWHLKF-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.94
Rot. Bonds5

About 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine

2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine (PubChem CID 123918736) has the molecular formula C21H17FN4S and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine
PubChem CID123918736
Molecular FormulaC21H17FN4S
Molecular Weight376.46 g/mol
Exact Mass376.12
IUPAC Name2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine
SMILESCc1ccc(SNc2nc3ccccc3nc2Nc2ccccc2F)cc1
InChIInChI=1S/C21H17FN4S/c1-14-10-12-15(13-11-14)27-26-21-20(23-17-7-3-2-6-16(17)22)24-18-8-4-5-9-19(18)25-21/h2-13H,1H3,(H,23,24)(H,25,26)
InChIKeyMKRVHXFFSWHLKF-UHFFFAOYSA-N
XLogP5.94
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
CID 143628600
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 2025854
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
N-(2-fluorophenyl)-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 16804589
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-4-(hydroxyamino)benzenesulfonamide
CID 89234618
4-N-(2,4-dimethylphenyl)-6-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19143286
4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
CID 145495805
3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
CID 143628544
N,2-bis(2-fluorophenyl)quinazolin-4-amine
CID 757185

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine?
The IUPAC name of 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine (CID 123918736) is 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine?
The canonical SMILES for 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine is Cc1ccc(SNc2nc3ccccc3nc2Nc2ccccc2F)cc1.
What is the InChIKey of 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine?
The InChIKey is MKRVHXFFSWHLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4S/c1-14-10-12-15(13-11-14)27-26-21-20(23-17-7-3-2-6-16(17)22)24-18-8-4-5-9-19(18)25-21/h2-13H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine?
2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine has a molecular weight of 376.46 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine is sourced from PubChem (CID 123918736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).