4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol

C12H11N5S — CID 139889521

IUPAC4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol
SMILESNc1nc(Cc2ccc(S)cc2)nc2nc[nH]c12
InChIInChI=1S/C12H11N5S/c13-11-10-12(15-6-14-10)17-9(16-11)5-7-1-3-8(18)4-2-7/h1-4,6,18H,5H2,(H3,13,14,15,16,17)
InChIKeyWDCRLLCZUQTWQW-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.81
Rot. Bonds2

About 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol

4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol (PubChem CID 139889521) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol.

Molecular Properties

Compound Name4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol
PubChem CID139889521
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol
SMILESNc1nc(Cc2ccc(S)cc2)nc2nc[nH]c12
InChIInChI=1S/C12H11N5S/c13-11-10-12(15-6-14-10)17-9(16-11)5-7-1-3-8(18)4-2-7/h1-4,6,18H,5H2,(H3,13,14,15,16,17)
InChIKeyWDCRLLCZUQTWQW-UHFFFAOYSA-N
XLogP1.81
TPSA80.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol?
The IUPAC name of 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol (CID 139889521) is 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol.
What is the SMILES notation for 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol?
The canonical SMILES for 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol is Nc1nc(Cc2ccc(S)cc2)nc2nc[nH]c12.
What is the InChIKey of 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol?
The InChIKey is WDCRLLCZUQTWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-11-10-12(15-6-14-10)17-9(16-11)5-7-1-3-8(18)4-2-7/h1-4,6,18H,5H2,(H3,13,14,15,16,17).
What are the key properties of 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol?
4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol has a molecular weight of 257.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol is sourced from PubChem (CID 139889521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).