6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

C11H8F3N3OS — CID 1250113

IUPAC6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)6-2-1-3-7(4-6)17-8(15)5-9(18)16-10(17)19/h1-5H,15H2,(H,16,18,19)
InChIKeyBZUJIZYKQCEIES-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.50
Rot. Bonds1

About 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 1250113) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID1250113
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESNc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)6-2-1-3-7(4-6)17-8(15)5-9(18)16-10(17)19/h1-5H,15H2,(H,16,18,19)
InChIKeyBZUJIZYKQCEIES-UHFFFAOYSA-N
XLogP2.50
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 1250113) is 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is Nc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is BZUJIZYKQCEIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)6-2-1-3-7(4-6)17-8(15)5-9(18)16-10(17)19/h1-5H,15H2,(H,16,18,19).
What are the key properties of 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 287.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 1250113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).