6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine

C13H12N4S2 — CID 146314022

IUPAC6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
SMILESCSc1ccc(CSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N4S2/c1-18-10-4-2-9(3-5-10)6-19-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)
InChIKeyCKQGHSFGJJURHZ-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.37
Rot. Bonds4

About 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine

6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine (PubChem CID 146314022) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
PubChem CID146314022
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
SMILESCSc1ccc(CSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N4S2/c1-18-10-4-2-9(3-5-10)6-19-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)
InChIKeyCKQGHSFGJJURHZ-UHFFFAOYSA-N
XLogP3.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646
N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 980154
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol
CID 57202721
6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 62253596
3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
CID 103351188
6-(pyridazin-3-ylmethylsulfanyl)-7H-purine
CID 171816697
6-[(5-bromothiophen-2-yl)methylsulfanyl]-7H-purine
CID 62253247
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-dodecylsulfanyl-7H-purine
CID 3778984
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
N-methyl-3-(7H-purin-6-ylsulfanylmethyl)pyridin-2-amine
CID 62469468

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine?
The IUPAC name of 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine (CID 146314022) is 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine?
The canonical SMILES for 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine is CSc1ccc(CSc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine?
The InChIKey is CKQGHSFGJJURHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-18-10-4-2-9(3-5-10)6-19-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17).
What are the key properties of 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine?
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine has a molecular weight of 288.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine is sourced from PubChem (CID 146314022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).