N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide

C14H19FN2S — CID 17380928

IUPACN-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
SMILESCC1CCCCN1C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C14H19FN2S/c1-11-4-2-3-9-17(11)14(18)16-10-12-5-7-13(15)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,16,18)
InChIKeyOAYJPHYZAQZUGR-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds2

About N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide

N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide (PubChem CID 17380928) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
PubChem CID17380928
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
SMILESCC1CCCCN1C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C14H19FN2S/c1-11-4-2-3-9-17(11)14(18)16-10-12-5-7-13(15)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,16,18)
InChIKeyOAYJPHYZAQZUGR-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
(2R)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342635
(2S)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342636
N-[(4-bromophenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 108899463
N-[(4-methylphenyl)methyl]-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
CID 108518109
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111232729
2-methyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 17276176
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783719
N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide
CID 44756385
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide (CID 17380928) is N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide is CC1CCCCN1C(=S)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide?
The InChIKey is OAYJPHYZAQZUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-11-4-2-3-9-17(11)14(18)16-10-12-5-7-13(15)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,16,18).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide?
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide has a molecular weight of 266.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 17380928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).