3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline

C12H10BrN5S — CID 103351188

IUPAC3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
SMILESNc1cc(Br)cc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H10BrN5S/c13-8-1-7(2-9(14)3-8)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,15,16,17,18)
InChIKeyJNPUHEVTWNHKBX-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.99
Rot. Bonds3

About 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline

3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline (PubChem CID 103351188) has the molecular formula C12H10BrN5S and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
PubChem CID103351188
Molecular FormulaC12H10BrN5S
Molecular Weight336.22 g/mol
Exact Mass334.98
IUPAC Name3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
SMILESNc1cc(Br)cc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H10BrN5S/c13-8-1-7(2-9(14)3-8)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,15,16,17,18)
InChIKeyJNPUHEVTWNHKBX-UHFFFAOYSA-N
XLogP2.99
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline 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-5-(7H-purin-6-ylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline (CID 103351188) is 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline is Nc1cc(Br)cc(CSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline?
The InChIKey is JNPUHEVTWNHKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5S/c13-8-1-7(2-9(14)3-8)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,15,16,17,18).
What are the key properties of 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline?
3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline has a molecular weight of 336.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline is sourced from PubChem (CID 103351188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).