1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide

C14H19FN2OS — CID 102876775

IUPAC1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide
SMILESCOc1ccc(CN2CCCCC2C(N)=S)c(F)c1
InChIInChI=1S/C14H19FN2OS/c1-18-11-6-5-10(12(15)8-11)9-17-7-3-2-4-13(17)14(16)19/h5-6,8,13H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyKGTBAEIHCRYUKA-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.47
Rot. Bonds4

About 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide

1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide (PubChem CID 102876775) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide.

Molecular Properties

Compound Name1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide
PubChem CID102876775
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide
SMILESCOc1ccc(CN2CCCCC2C(N)=S)c(F)c1
InChIInChI=1S/C14H19FN2OS/c1-18-11-6-5-10(12(15)8-11)9-17-7-3-2-4-13(17)14(16)19/h5-6,8,13H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyKGTBAEIHCRYUKA-UHFFFAOYSA-N
XLogP2.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.47
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

1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
CID 65323152
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 102880149
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
1-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 102877782
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072262
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 102877016
1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
CID 102855939
1-[(4-amino-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 64770224
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methoxyethanamine
CID 102877018
N-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 102876221
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 102877030

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide?
The IUPAC name of 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide (CID 102876775) is 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide.
What is the SMILES notation for 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide?
The canonical SMILES for 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide is COc1ccc(CN2CCCCC2C(N)=S)c(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide?
The InChIKey is KGTBAEIHCRYUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-18-11-6-5-10(12(15)8-11)9-17-7-3-2-4-13(17)14(16)19/h5-6,8,13H,2-4,7,9H2,1H3,(H2,16,19).
What are the key properties of 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide?
1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide is sourced from PubChem (CID 102876775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).