5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one

C16H19FN4OS — CID 155704748

IUPAC5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one
SMILESC/C=C(/Nc1ccc(F)cc1)Nc1c(C)n(C)c(=O)n(C)c1=S
InChIInChI=1S/C16H19FN4OS/c1-5-13(18-12-8-6-11(17)7-9-12)19-14-10(2)20(3)16(22)21(4)15(14)23/h5-9,18-19H,1-4H3/b13-5-
InChIKeyJGDUPBLBJBDTSJ-ACAGNQJTSA-N
MW334.42 g/mol
LogP3.29
Rot. Bonds4

About 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one

5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one (PubChem CID 155704748) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one
PubChem CID155704748
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one
SMILESC/C=C(/Nc1ccc(F)cc1)Nc1c(C)n(C)c(=O)n(C)c1=S
InChIInChI=1S/C16H19FN4OS/c1-5-13(18-12-8-6-11(17)7-9-12)19-14-10(2)20(3)16(22)21(4)15(14)23/h5-9,18-19H,1-4H3/b13-5-
InChIKeyJGDUPBLBJBDTSJ-ACAGNQJTSA-N
XLogP3.29
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-fluorophenyl)-3,5-dihydroxybenzamide
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N-(4-fluorophenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
The IUPAC name of 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one (CID 155704748) is 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one is C/C=C(/Nc1ccc(F)cc1)Nc1c(C)n(C)c(=O)n(C)c1=S.
What is the InChIKey of 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
The InChIKey is JGDUPBLBJBDTSJ-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-5-13(18-12-8-6-11(17)7-9-12)19-14-10(2)20(3)16(22)21(4)15(14)23/h5-9,18-19H,1-4H3/b13-5-.
What are the key properties of 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one has a molecular weight of 334.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-1-(4-fluoroanilino)prop-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 155704748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).