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

C13H16ClFN2S — CID 102855939

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
SMILESNC(=S)C1CCCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2S/c14-10-5-3-4-9(12(10)15)8-17-7-2-1-6-11(17)13(16)18/h3-5,11H,1-2,6-8H2,(H2,16,18)
InChIKeyBBGVAKYASNTXAA-UHFFFAOYSA-N
MW286.80 g/mol
LogP3.12
Rot. Bonds3

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

1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide (PubChem CID 102855939) has the molecular formula C13H16ClFN2S and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
PubChem CID102855939
Molecular FormulaC13H16ClFN2S
Molecular Weight286.80 g/mol
Exact Mass286.07
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
SMILESNC(=S)C1CCCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2S/c14-10-5-3-4-9(12(10)15)8-17-7-2-1-6-11(17)13(16)18/h3-5,11H,1-2,6-8H2,(H2,16,18)
InChIKeyBBGVAKYASNTXAA-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 102855938
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
1-[[3-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxamide
CID 107113264
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 107115446
3-amino-N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910902
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
1-[(2-chloro-3-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 112652370
1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide
CID 102876775
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036297

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide (CID 102855939) is 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide is NC(=S)C1CCCCN1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide?
The InChIKey is BBGVAKYASNTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2S/c14-10-5-3-4-9(12(10)15)8-17-7-2-1-6-11(17)13(16)18/h3-5,11H,1-2,6-8H2,(H2,16,18).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide?
1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide has a molecular weight of 286.80 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide is sourced from PubChem (CID 102855939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).