1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide

C14H18FN3OS — CID 64763390

IUPAC1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cc(F)ccc2C(N)=S)C1
InChIInChI=1S/C14H18FN3OS/c15-11-3-4-12(14(17)20)10(6-11)8-18-5-1-2-9(7-18)13(16)19/h3-4,6,9H,1-2,5,7-8H2,(H2,16,19)(H2,17,20)
InChIKeyLDUZPPFVBFHNBN-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.16
Rot. Bonds4

About 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide

1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 64763390) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID64763390
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cc(F)ccc2C(N)=S)C1
InChIInChI=1S/C14H18FN3OS/c15-11-3-4-12(14(17)20)10(6-11)8-18-5-1-2-9(7-18)13(16)19/h3-4,6,9H,1-2,5,7-8H2,(H2,16,19)(H2,17,20)
InChIKeyLDUZPPFVBFHNBN-UHFFFAOYSA-N
XLogP1.16
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(aminomethyl)-4-fluorophenyl]methyl]piperidine-3-carboxamide
CID 63288757
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797722
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 4528395
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-methylpiperidine-3-carboxamide
CID 103194899
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119

Frequently Asked Questions

What is the IUPAC name of 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide (CID 64763390) is 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2cc(F)ccc2C(N)=S)C1.
What is the InChIKey of 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is LDUZPPFVBFHNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c15-11-3-4-12(14(17)20)10(6-11)8-18-5-1-2-9(7-18)13(16)19/h3-4,6,9H,1-2,5,7-8H2,(H2,16,19)(H2,17,20).
What are the key properties of 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide?
1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 64763390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).