2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione

C12H8Cl2FN5S — CID 162767100

IUPAC2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C12H8Cl2FN5S/c13-6-3-5(1-2-7(6)15)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyGZWZOTNYXHNZOW-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.57
Rot. Bonds2

About 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione

2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione (PubChem CID 162767100) has the molecular formula C12H8Cl2FN5S and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione
PubChem CID162767100
Molecular FormulaC12H8Cl2FN5S
Molecular Weight344.20 g/mol
Exact Mass342.99
IUPAC Name2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C12H8Cl2FN5S/c13-6-3-5(1-2-7(6)15)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyGZWZOTNYXHNZOW-UHFFFAOYSA-N
XLogP3.57
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione?
The IUPAC name of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione (CID 162767100) is 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione.
What is the SMILES notation for 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione?
The canonical SMILES for 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione is Nc1nc(Cl)c2[nH]c(=S)n(Cc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione?
The InChIKey is GZWZOTNYXHNZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN5S/c13-6-3-5(1-2-7(6)15)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione?
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione has a molecular weight of 344.20 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione is sourced from PubChem (CID 162767100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).