3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide

C9H9F3N6S — CID 103371434

IUPAC3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSc1ncnc2nc[nH]c12)C(F)(F)F
InChIInChI=1S/C9H9F3N6S/c10-9(11,12)4(6(13)14)1-19-8-5-7(16-2-15-5)17-3-18-8/h2-4H,1H2,(H3,13,14)(H,15,16,17,18)
InChIKeyDKGWBHZAAKEQSL-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.56
Rot. Bonds4

About 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide (PubChem CID 103371434) has the molecular formula C9H9F3N6S and a molecular weight of 290.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide
PubChem CID103371434
Molecular FormulaC9H9F3N6S
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSc1ncnc2nc[nH]c12)C(F)(F)F
InChIInChI=1S/C9H9F3N6S/c10-9(11,12)4(6(13)14)1-19-8-5-7(16-2-15-5)17-3-18-8/h2-4H,1H2,(H3,13,14)(H,15,16,17,18)
InChIKeyDKGWBHZAAKEQSL-UHFFFAOYSA-N
XLogP1.56
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide (CID 103371434) is 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide is [H]/N=C(\N)C(CSc1ncnc2nc[nH]c12)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide?
The InChIKey is DKGWBHZAAKEQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6S/c10-9(11,12)4(6(13)14)1-19-8-5-7(16-2-15-5)17-3-18-8/h2-4H,1H2,(H3,13,14)(H,15,16,17,18).
What are the key properties of 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide has a molecular weight of 290.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).