1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide

C13H16ClFN2S — CID 112652292

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C13H16ClFN2S/c14-12-9(3-1-5-11(12)15)7-17-6-2-4-10(8-17)13(16)18/h1,3,5,10H,2,4,6-8H2,(H2,16,18)
InChIKeyJHIHHFQTQGDFGM-UHFFFAOYSA-N
MW286.80 g/mol
LogP2.98
Rot. Bonds3

About 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide

1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide (PubChem CID 112652292) has the molecular formula C13H16ClFN2S and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide
PubChem CID112652292
Molecular FormulaC13H16ClFN2S
Molecular Weight286.80 g/mol
Exact Mass286.07
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C13H16ClFN2S/c14-12-9(3-1-5-11(12)15)7-17-6-2-4-10(8-17)13(16)18/h1,3,5,10H,2,4,6-8H2,(H2,16,18)
InChIKeyJHIHHFQTQGDFGM-UHFFFAOYSA-N
XLogP2.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 112652826
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
3-(2-chloroethyl)-1-[(2-chloro-3-fluorophenyl)methyl]piperidine
CID 112654364
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813917
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
1-[(2-chloro-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 112652863
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041309

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide (CID 112652292) is 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide is NC(=S)C1CCCN(Cc2cccc(F)c2Cl)C1.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide?
The InChIKey is JHIHHFQTQGDFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2S/c14-12-9(3-1-5-11(12)15)7-17-6-2-4-10(8-17)13(16)18/h1,3,5,10H,2,4,6-8H2,(H2,16,18).
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide?
1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide has a molecular weight of 286.80 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide is sourced from PubChem (CID 112652292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).