4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine

C20H17BrN4S — CID 145495804

IUPAC4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1Nc1ccccc1.Sc1ccc(Br)cc1
InChIInChI=1S/C14H12N4.C6H5BrS/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13;7-5-1-3-6(8)4-2-5/h1-9H,(H2,15,17)(H,16,18);1-4,8H
InChIKeyLSGSFFPNIKAUGB-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.69
Rot. Bonds2

About 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine

4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine (PubChem CID 145495804) has the molecular formula C20H17BrN4S and a molecular weight of 425.36 g/mol. Its IUPAC name is 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine
PubChem CID145495804
Molecular FormulaC20H17BrN4S
Molecular Weight425.36 g/mol
Exact Mass424.04
IUPAC Name4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1Nc1ccccc1.Sc1ccc(Br)cc1
InChIInChI=1S/C14H12N4.C6H5BrS/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13;7-5-1-3-6(8)4-2-5/h1-9H,(H2,15,17)(H,16,18);1-4,8H
InChIKeyLSGSFFPNIKAUGB-UHFFFAOYSA-N
XLogP5.69
TPSA63.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-N-(4-methylphenyl)quinoxaline-2,3-diamine
CID 102985247
3-N-(3-iodophenyl)quinoxaline-2,3-diamine
CID 102985385
3-N-(4-bromo-2,6-difluorophenyl)quinoxaline-2,3-diamine
CID 102986610
5-bromo-3-N-phenylpyrazine-2,3-diamine
CID 139077006
5-bromo-2-N-phenylpyrazine-2,3-diamine
CID 91037057
2-N,3-N-bis(3,5-dibromophenyl)quinoxaline-2,3-diamine
CID 177346628
5-(4-bromophenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 104609431
3-N-(3-chloro-4-fluorophenyl)quinoxaline-2,3-diamine
CID 102983660
3-N-(2,6-dichlorophenyl)quinoxaline-2,3-diamine
CID 102986618
5-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 2844516
3-N-(2-methylphenyl)quinoxaline-2,3-diamine
CID 102985280
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine?
The IUPAC name of 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine (CID 145495804) is 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine.
What is the SMILES notation for 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine?
The canonical SMILES for 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine is Nc1nc2ccccc2nc1Nc1ccccc1.Sc1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine?
The InChIKey is LSGSFFPNIKAUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4.C6H5BrS/c15-13-14(16-10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)17-13;7-5-1-3-6(8)4-2-5/h1-9H,(H2,15,17)(H,16,18);1-4,8H.
What are the key properties of 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine?
4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine has a molecular weight of 425.36 g/mol, XLogP of 5.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzenethiol;3-N-phenylquinoxaline-2,3-diamine is sourced from PubChem (CID 145495804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).