N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide

C13H17FN2S — CID 19653683

IUPACN-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCCCC2)cc1
InChIInChI=1S/C13H17FN2S/c14-12-6-4-11(5-7-12)10-15-13(17)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
InChIKeyZTSDJQXAVVFFIX-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.69
Rot. Bonds2

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

N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide (PubChem CID 19653683) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
PubChem CID19653683
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC NameN-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCCCC2)cc1
InChIInChI=1S/C13H17FN2S/c14-12-6-4-11(5-7-12)10-15-13(17)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
InChIKeyZTSDJQXAVVFFIX-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.69
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-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide
CID 8565034
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 9240761
N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide
CID 44756385
N-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344209
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea
CID 8562911
N-(2,4-difluorophenyl)azepane-1-carbothioamide
CID 19654117

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide (CID 19653683) is N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide is Fc1ccc(CNC(=S)N2CCCCC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is ZTSDJQXAVVFFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c14-12-6-4-11(5-7-12)10-15-13(17)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17).
What are the key properties of N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.69, 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]piperidine-1-carbothioamide is sourced from PubChem (CID 19653683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).