N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide

C11H15N5OS — CID 2174345

IUPACN-butyl-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCCCCNC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C11H15N5OS/c1-2-3-4-12-8(17)5-18-11-9-10(14-6-13-9)15-7-16-11/h6-7H,2-5H2,1H3,(H,12,17)(H,13,14,15,16)
InChIKeyCRBVGCFLASXMCV-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.36
Rot. Bonds6

About N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide

N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 2174345) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID2174345
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC NameN-butyl-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCCCCNC(=O)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C11H15N5OS/c1-2-3-4-12-8(17)5-18-11-9-10(14-6-13-9)15-7-16-11/h6-7H,2-5H2,1H3,(H,12,17)(H,13,14,15,16)
InChIKeyCRBVGCFLASXMCV-UHFFFAOYSA-N
XLogP1.36
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide (CID 2174345) is N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide is CCCCNC(=O)CSc1ncnc2nc[nH]c12.
What is the InChIKey of N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is CRBVGCFLASXMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-2-3-4-12-8(17)5-18-11-9-10(14-6-13-9)15-7-16-11/h6-7H,2-5H2,1H3,(H,12,17)(H,13,14,15,16).
What are the key properties of N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide?
N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 265.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 2174345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).