2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide

C14H18F2N2S — CID 84748971

IUPAC2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide
SMILESCC1CCN(C(C(N)=S)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N2S/c1-9-4-6-18(7-5-9)13(14(17)19)10-2-3-11(15)12(16)8-10/h2-3,8-9,13H,4-7H2,1H3,(H2,17,19)
InChIKeyBCIQNSZUCUCQCN-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.02
Rot. Bonds3

About 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide

2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide (PubChem CID 84748971) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide
PubChem CID84748971
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide
SMILESCC1CCN(C(C(N)=S)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N2S/c1-9-4-6-18(7-5-9)13(14(17)19)10-2-3-11(15)12(16)8-10/h2-3,8-9,13H,4-7H2,1H3,(H2,17,19)
InChIKeyBCIQNSZUCUCQCN-UHFFFAOYSA-N
XLogP3.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide?
The IUPAC name of 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide (CID 84748971) is 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide is CC1CCN(C(C(N)=S)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide?
The InChIKey is BCIQNSZUCUCQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c1-9-4-6-18(7-5-9)13(14(17)19)10-2-3-11(15)12(16)8-10/h2-3,8-9,13H,4-7H2,1H3,(H2,17,19).
What are the key properties of 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide?
2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide has a molecular weight of 284.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide is sourced from PubChem (CID 84748971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).