3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide

C12H11F3N4OS — CID 103371328

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide
SMILESN/C(=N/O)C(CSc1ncnc2ccccc12)C(F)(F)F
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)8(10(16)19-20)5-21-11-7-3-1-2-4-9(7)17-6-18-11/h1-4,6,8,20H,5H2,(H2,16,19)
InChIKeyJUXKXDFTUJEULI-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.65
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide (PubChem CID 103371328) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide
PubChem CID103371328
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide
SMILESN/C(=N/O)C(CSc1ncnc2ccccc12)C(F)(F)F
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)8(10(16)19-20)5-21-11-7-3-1-2-4-9(7)17-6-18-11/h1-4,6,8,20H,5H2,(H2,16,19)
InChIKeyJUXKXDFTUJEULI-UHFFFAOYSA-N
XLogP2.65
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide (CID 103371328) is 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide is N/C(=N/O)C(CSc1ncnc2ccccc12)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide?
The InChIKey is JUXKXDFTUJEULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c13-12(14,15)8(10(16)19-20)5-21-11-7-3-1-2-4-9(7)17-6-18-11/h1-4,6,8,20H,5H2,(H2,16,19).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide has a molecular weight of 316.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).