N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide

C14H13N5OS — CID 146314038

IUPACN-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(CSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H13N5OS/c1-9(20)19-11-4-2-10(3-5-11)6-21-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyUKUPYSXYFOCZBO-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.60
Rot. Bonds4

About N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide

N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide (PubChem CID 146314038) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide
PubChem CID146314038
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC NameN-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(CSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H13N5OS/c1-9(20)19-11-4-2-10(3-5-11)6-21-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18)
InChIKeyUKUPYSXYFOCZBO-UHFFFAOYSA-N
XLogP2.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide (CID 146314038) is N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide is CC(=O)Nc1ccc(CSc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide?
The InChIKey is UKUPYSXYFOCZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-9(20)19-11-4-2-10(3-5-11)6-21-14-12-13(16-7-15-12)17-8-18-14/h2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18).
What are the key properties of N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide?
N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide has a molecular weight of 299.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 146314038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).