2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide

C15H22FN3S — CID 84749327

IUPAC2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
SMILESCN1CCC(N(C)C(C(N)=S)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H22FN3S/c1-18-9-7-13(8-10-18)19(2)14(15(17)20)11-3-5-12(16)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H2,17,20)
InChIKeyLJLKRPBDSOSBRU-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide

2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide (PubChem CID 84749327) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
PubChem CID84749327
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide
SMILESCN1CCC(N(C)C(C(N)=S)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H22FN3S/c1-18-9-7-13(8-10-18)19(2)14(15(17)20)11-3-5-12(16)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H2,17,20)
InChIKeyLJLKRPBDSOSBRU-UHFFFAOYSA-N
XLogP2.18
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
The IUPAC name of 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide (CID 84749327) is 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
The canonical SMILES for 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide is CN1CCC(N(C)C(C(N)=S)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
The InChIKey is LJLKRPBDSOSBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-18-9-7-13(8-10-18)19(2)14(15(17)20)11-3-5-12(16)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H2,17,20).
What are the key properties of 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide?
2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide has a molecular weight of 295.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanethioamide is sourced from PubChem (CID 84749327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).