2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide

C13H11FN6S — CID 86592467

IUPAC2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide
SMILESNC(=S)c1nc(N)nc2c1ncn2Cc1ccccc1F
InChIInChI=1S/C13H11FN6S/c14-8-4-2-1-3-7(8)5-20-6-17-10-9(11(15)21)18-13(16)19-12(10)20/h1-4,6H,5H2,(H2,15,21)(H2,16,18,19)
InChIKeyFTFMXJQDIHDNLP-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.23
Rot. Bonds3

About 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide

2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide (PubChem CID 86592467) has the molecular formula C13H11FN6S and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide.

Molecular Properties

Compound Name2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide
PubChem CID86592467
Molecular FormulaC13H11FN6S
Molecular Weight302.34 g/mol
Exact Mass302.07
IUPAC Name2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide
SMILESNC(=S)c1nc(N)nc2c1ncn2Cc1ccccc1F
InChIInChI=1S/C13H11FN6S/c14-8-4-2-1-3-7(8)5-20-6-17-10-9(11(15)21)18-13(16)19-12(10)20/h1-4,6H,5H2,(H2,15,21)(H2,16,18,19)
InChIKeyFTFMXJQDIHDNLP-UHFFFAOYSA-N
XLogP1.23
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide?
The IUPAC name of 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide (CID 86592467) is 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide.
What is the SMILES notation for 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide?
The canonical SMILES for 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide is NC(=S)c1nc(N)nc2c1ncn2Cc1ccccc1F.
What is the InChIKey of 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide?
The InChIKey is FTFMXJQDIHDNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6S/c14-8-4-2-1-3-7(8)5-20-6-17-10-9(11(15)21)18-13(16)19-12(10)20/h1-4,6H,5H2,(H2,15,21)(H2,16,18,19).
What are the key properties of 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide?
2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide has a molecular weight of 302.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-fluorophenyl)methyl]purine-6-carbothioamide is sourced from PubChem (CID 86592467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).