3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine

C13H11BrN4S — CID 102984548

IUPAC3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCc1cc(Br)cs1
InChIInChI=1S/C13H11BrN4S/c14-8-5-9(19-7-8)6-16-13-12(15)17-10-3-1-2-4-11(10)18-13/h1-5,7H,6H2,(H2,15,17)(H,16,18)
InChIKeyVPWFDHHVRQUGQF-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.65
Rot. Bonds3

About 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine

3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine (PubChem CID 102984548) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine
PubChem CID102984548
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCc1cc(Br)cs1
InChIInChI=1S/C13H11BrN4S/c14-8-5-9(19-7-8)6-16-13-12(15)17-10-3-1-2-4-11(10)18-13/h1-5,7H,6H2,(H2,15,17)(H,16,18)
InChIKeyVPWFDHHVRQUGQF-UHFFFAOYSA-N
XLogP3.65
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]quinolin-3-amine
CID 43691316
4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80836890
2-N-[(4-bromothiophen-2-yl)methyl]-6-chloropyridine-2,3-diamine
CID 115474210
3-N-[(3-methylthiophen-2-yl)methyl]quinoxaline-2,3-diamine
CID 102984697
4-N-[(4-bromothiophen-2-yl)methyl]quinazoline-4,7-diamine
CID 65336460
3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]quinoxaline-2,3-diamine
CID 102983976
N-[(4-bromothiophen-2-yl)methyl]naphthalen-2-amine
CID 43680355
3-N-[(3-fluorophenyl)methyl]quinoxaline-2,3-diamine
CID 102983663
3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66277551
3-N-(3,3-dimethylbutyl)quinoxaline-2,3-diamine
CID 102987406
N-[(4-bromothiophen-2-yl)methyl]quinolin-5-amine
CID 28972879
2-[(3-aminoquinoxalin-2-yl)amino]ethanesulfonamide
CID 102983720

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine?
The IUPAC name of 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine (CID 102984548) is 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine?
The canonical SMILES for 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine is Nc1nc2ccccc2nc1NCc1cc(Br)cs1.
What is the InChIKey of 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine?
The InChIKey is VPWFDHHVRQUGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-8-5-9(19-7-8)6-16-13-12(15)17-10-3-1-2-4-11(10)18-13/h1-5,7H,6H2,(H2,15,17)(H,16,18).
What are the key properties of 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine?
3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine has a molecular weight of 335.23 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 102984548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).