2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline

C13H13N5S — CID 62497271

IUPAC2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline
SMILESNc1ccccc1CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C13H13N5S/c14-10-4-2-1-3-9(10)5-6-19-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6,14H2,(H,15,16,17,18)
InChIKeyOSTWOPNLSWJOLG-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.27
Rot. Bonds4

About 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline

2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline (PubChem CID 62497271) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline
PubChem CID62497271
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline
SMILESNc1ccccc1CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C13H13N5S/c14-10-4-2-1-3-9(10)5-6-19-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6,14H2,(H,15,16,17,18)
InChIKeyOSTWOPNLSWJOLG-UHFFFAOYSA-N
XLogP2.27
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.27
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

6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 104825757
4-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600
3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 63746301
N-methyl-3-(7H-purin-6-ylsulfanylmethyl)pyridin-2-amine
CID 62469468
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701
6-dodecylsulfanyl-7H-purine
CID 3778984
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 62254841
1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
CID 62254158

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline?
The IUPAC name of 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline (CID 62497271) is 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline?
The canonical SMILES for 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline is Nc1ccccc1CCSc1ncnc2nc[nH]c12.
What is the InChIKey of 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline?
The InChIKey is OSTWOPNLSWJOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-10-4-2-1-3-9(10)5-6-19-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6,14H2,(H,15,16,17,18).
What are the key properties of 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline?
2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline has a molecular weight of 271.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7H-purin-6-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 62497271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).