2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide

C11H16FN5S — CID 114045574

IUPAC2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESCc1ncnc(N2CCN(CC(N)=S)CC2)c1F
InChIInChI=1S/C11H16FN5S/c1-8-10(12)11(15-7-14-8)17-4-2-16(3-5-17)6-9(13)18/h7H,2-6H2,1H3,(H2,13,18)
InChIKeyWSLFBEGFMSRXIJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP0.33
Rot. Bonds3

About 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide

2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide (PubChem CID 114045574) has the molecular formula C11H16FN5S and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide
PubChem CID114045574
Molecular FormulaC11H16FN5S
Molecular Weight269.35 g/mol
Exact Mass269.11
IUPAC Name2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESCc1ncnc(N2CCN(CC(N)=S)CC2)c1F
InChIInChI=1S/C11H16FN5S/c1-8-10(12)11(15-7-14-8)17-4-2-16(3-5-17)6-9(13)18/h7H,2-6H2,1H3,(H2,13,18)
InChIKeyWSLFBEGFMSRXIJ-UHFFFAOYSA-N
XLogP0.33
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide (CID 114045574) is 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide is Cc1ncnc(N2CCN(CC(N)=S)CC2)c1F.
What is the InChIKey of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is WSLFBEGFMSRXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN5S/c1-8-10(12)11(15-7-14-8)17-4-2-16(3-5-17)6-9(13)18/h7H,2-6H2,1H3,(H2,13,18).
What are the key properties of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 269.35 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 114045574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).