3-bromo-4-(7H-purin-6-ylsulfanyl)aniline

C11H8BrN5S — CID 62253599

IUPAC3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncnc3nc[nH]c23)c(Br)c1
InChIInChI=1S/C11H8BrN5S/c12-7-3-6(13)1-2-8(7)18-11-9-10(15-4-14-9)16-5-17-11/h1-5H,13H2,(H,14,15,16,17)
InChIKeyTZHICJHNFMLXTR-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.85
Rot. Bonds2

About 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline

3-bromo-4-(7H-purin-6-ylsulfanyl)aniline (PubChem CID 62253599) has the molecular formula C11H8BrN5S and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
PubChem CID62253599
Molecular FormulaC11H8BrN5S
Molecular Weight322.19 g/mol
Exact Mass320.97
IUPAC Name3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncnc3nc[nH]c23)c(Br)c1
InChIInChI=1S/C11H8BrN5S/c12-7-3-6(13)1-2-8(7)18-11-9-10(15-4-14-9)16-5-17-11/h1-5H,13H2,(H,14,15,16,17)
InChIKeyTZHICJHNFMLXTR-UHFFFAOYSA-N
XLogP2.85
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.85
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

4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782
1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82954356
2-bromo-3-fluoro-4-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
CID 107537088
(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 63835945
2-amino-5-(7H-purin-6-ylsulfanyl)benzamide
CID 62255044
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
CID 63600025
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
CID 103351188

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline (CID 62253599) is 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline is Nc1ccc(Sc2ncnc3nc[nH]c23)c(Br)c1.
What is the InChIKey of 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline?
The InChIKey is TZHICJHNFMLXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5S/c12-7-3-6(13)1-2-8(7)18-11-9-10(15-4-14-9)16-5-17-11/h1-5H,13H2,(H,14,15,16,17).
What are the key properties of 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline?
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline has a molecular weight of 322.19 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(7H-purin-6-ylsulfanyl)aniline is sourced from PubChem (CID 62253599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).