1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide

C14H17FN2O2S — CID 102883173

IUPAC1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide
SMILESCOc1ccc(C(=O)N2CCC(C(N)=S)CC2)c(F)c1
InChIInChI=1S/C14H17FN2O2S/c1-19-10-2-3-11(12(15)8-10)14(18)17-6-4-9(5-7-17)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20)
InChIKeyCLTHJRYLQFORDD-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.97
Rot. Bonds3

About 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide

1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide (PubChem CID 102883173) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide
PubChem CID102883173
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide
SMILESCOc1ccc(C(=O)N2CCC(C(N)=S)CC2)c(F)c1
InChIInChI=1S/C14H17FN2O2S/c1-19-10-2-3-11(12(15)8-10)14(18)17-6-4-9(5-7-17)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20)
InChIKeyCLTHJRYLQFORDD-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
CID 102883167
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
(3R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-3-carboxamide
CID 95760054
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119375419
(2-fluoro-4-methoxyphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677558
1-(4-fluoro-2-hydroxybenzoyl)piperidine-4-carbothioamide
CID 107014936
[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25475454
[2-(1-aminoethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103807823
1-(2,4-difluorobenzoyl)-N-(2,4-dimethoxyphenyl)piperidine-4-carboxamide
CID 30433077

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide?
The IUPAC name of 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide (CID 102883173) is 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide.
What is the SMILES notation for 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide?
The canonical SMILES for 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide is COc1ccc(C(=O)N2CCC(C(N)=S)CC2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide?
The InChIKey is CLTHJRYLQFORDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-19-10-2-3-11(12(15)8-10)14(18)17-6-4-9(5-7-17)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20).
What are the key properties of 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide?
1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide has a molecular weight of 296.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide is sourced from PubChem (CID 102883173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).