4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide

C12H9F3N4S — CID 63697815

IUPAC4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccncn2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N4S/c13-12(14,15)9-5-7(1-2-8(9)11(16)17)20-10-3-4-18-6-19-10/h1-6H,(H3,16,17)
InChIKeyOBHXZKVCSPGNAW-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.93
Rot. Bonds3

About 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide

4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 63697815) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID63697815
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccncn2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N4S/c13-12(14,15)9-5-7(1-2-8(9)11(16)17)20-10-3-4-18-6-19-10/h1-6H,(H3,16,17)
InChIKeyOBHXZKVCSPGNAW-UHFFFAOYSA-N
XLogP2.93
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide (CID 63697815) is 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ccncn2)cc1C(F)(F)F.
What is the InChIKey of 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is OBHXZKVCSPGNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c13-12(14,15)9-5-7(1-2-8(9)11(16)17)20-10-3-4-18-6-19-10/h1-6H,(H3,16,17).
What are the key properties of 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 298.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-4-ylsulfanyl-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 63697815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).