1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide

C13H16ClFN2S — CID 103038018

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClFN2S/c14-11-7-9(1-2-12(11)15)8-17-5-3-10(4-6-17)13(16)18/h1-2,7,10H,3-6,8H2,(H2,16,18)
InChIKeyVRDUXIZTJATDIH-UHFFFAOYSA-N
MW286.80 g/mol
LogP2.98
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide

1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide (PubChem CID 103038018) has the molecular formula C13H16ClFN2S and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
PubChem CID103038018
Molecular FormulaC13H16ClFN2S
Molecular Weight286.80 g/mol
Exact Mass286.07
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClFN2S/c14-11-7-9(1-2-12(11)15)8-17-5-3-10(4-6-17)13(16)18/h1-2,7,10H,3-6,8H2,(H2,16,18)
InChIKeyVRDUXIZTJATDIH-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

1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70735974
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 103038149
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77039195
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide (CID 103038018) is 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide is NC(=S)C1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide?
The InChIKey is VRDUXIZTJATDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2S/c14-11-7-9(1-2-12(11)15)8-17-5-3-10(4-6-17)13(16)18/h1-2,7,10H,3-6,8H2,(H2,16,18).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide?
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-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-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide is sourced from PubChem (CID 103038018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).