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

C13H11BrN4S — CID 106949382

IUPAC3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
SMILESNc1ccc(NCc2cscn2)c2ncc(Br)cc12
InChIInChI=1S/C13H11BrN4S/c14-8-3-10-11(15)1-2-12(13(10)17-4-8)16-5-9-6-19-7-18-9/h1-4,6-7,16H,5,15H2
InChIKeyRNIRLJWASWWFET-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.65
Rot. Bonds3

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

3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine (PubChem CID 106949382) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
PubChem CID106949382
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
SMILESNc1ccc(NCc2cscn2)c2ncc(Br)cc12
InChIInChI=1S/C13H11BrN4S/c14-8-3-10-11(15)1-2-12(13(10)17-4-8)16-5-9-6-19-7-18-9/h1-4,6-7,16H,5,15H2
InChIKeyRNIRLJWASWWFET-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

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-8-N-[(6-methyl-2-pyridinyl)methyl]quinoline-5,8-diamine
CID 106949300
3-bromo-8-N-methyl-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
CID 106949237
2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830938
3-bromo-8-N-pentylquinoline-5,8-diamine
CID 106948914
3-bromo-8-N-(3-methyl-2-propan-2-ylbutyl)quinoline-5,8-diamine
CID 106949703
3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol
CID 106949477
4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 115468994
3-bromo-8-N-[(2-methylcyclopropyl)methyl]quinoline-5,8-diamine
CID 106949601
3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine
CID 106949103
3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
CID 106949636
3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine
CID 106007211
3-bromo-8-N-(2-cyclopentyloxyethyl)quinoline-5,8-diamine
CID 106949384

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine (CID 106949382) is 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine is Nc1ccc(NCc2cscn2)c2ncc(Br)cc12.
What is the InChIKey of 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
The InChIKey is RNIRLJWASWWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-8-3-10-11(15)1-2-12(13(10)17-4-8)16-5-9-6-19-7-18-9/h1-4,6-7,16H,5,15H2.
What are the key properties of 3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine?
3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-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-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine is sourced from PubChem (CID 106949382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).