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

C12H11N5S — CID 62588886

IUPAC4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
SMILESCc1ccc(N)cc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H11N5S/c1-7-2-3-8(13)4-9(7)18-12-10-11(15-5-14-10)16-6-17-12/h2-6H,13H2,1H3,(H,14,15,16,17)
InChIKeyWLJZTAHXKCJWOG-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.39
Rot. Bonds2

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

4-methyl-3-(7H-purin-6-ylsulfanyl)aniline (PubChem CID 62588886) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
PubChem CID62588886
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
SMILESCc1ccc(N)cc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H11N5S/c1-7-2-3-8(13)4-9(7)18-12-10-11(15-5-14-10)16-6-17-12/h2-6H,13H2,1H3,(H,14,15,16,17)
InChIKeyWLJZTAHXKCJWOG-UHFFFAOYSA-N
XLogP2.39
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.39
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-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
CID 63600025
(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 63835945
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82954356
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
CID 115995838
3-(7H-purin-6-ylsulfanyl)quinoxalin-2-amine
CID 102988888
(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 78951419
1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521
[2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 80922991

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline?
The IUPAC name of 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline (CID 62588886) is 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline?
The canonical SMILES for 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline is Cc1ccc(N)cc1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline?
The InChIKey is WLJZTAHXKCJWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-7-2-3-8(13)4-9(7)18-12-10-11(15-5-14-10)16-6-17-12/h2-6H,13H2,1H3,(H,14,15,16,17).
What are the key properties of 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline?
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline has a molecular weight of 257.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(7H-purin-6-ylsulfanyl)aniline is sourced from PubChem (CID 62588886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).