3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine

C14H13BrN4S — CID 106949237

IUPAC3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
SMILESCN(Cc1cscn1)c1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C14H13BrN4S/c1-19(6-10-7-20-8-18-10)13-3-2-12(16)11-4-9(15)5-17-14(11)13/h2-5,7-8H,6,16H2,1H3
InChIKeyQNNLZGIOAQWCSV-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.67
Rot. Bonds3

About 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine

3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine (PubChem CID 106949237) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
PubChem CID106949237
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
SMILESCN(Cc1cscn1)c1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C14H13BrN4S/c1-19(6-10-7-20-8-18-10)13-3-2-12(16)11-4-9(15)5-17-14(11)13/h2-5,7-8H,6,16H2,1H3
InChIKeyQNNLZGIOAQWCSV-UHFFFAOYSA-N
XLogP3.67
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine (CID 106949237) is 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine is CN(Cc1cscn1)c1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
The InChIKey is QNNLZGIOAQWCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-19(6-10-7-20-8-18-10)13-3-2-12(16)11-4-9(15)5-17-14(11)13/h2-5,7-8H,6,16H2,1H3.
What are the key properties of 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine has a molecular weight of 349.26 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine is sourced from PubChem (CID 106949237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).