1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide

C13H16FN3OS — CID 79513346

IUPAC1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H16FN3OS/c14-8-4-3-6-9(11(8)13(16)19)17-7-2-1-5-10(17)12(15)18/h3-4,6,10H,1-2,5,7H2,(H2,15,18)(H2,16,19)
InChIKeyYMFYUJASPKGTJH-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.30
Rot. Bonds3

About 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide

1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide (PubChem CID 79513346) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
PubChem CID79513346
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H16FN3OS/c14-8-4-3-6-9(11(8)13(16)19)17-7-2-1-5-10(17)12(15)18/h3-4,6,10H,1-2,5,7H2,(H2,15,18)(H2,16,19)
InChIKeyYMFYUJASPKGTJH-UHFFFAOYSA-N
XLogP1.30
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.30
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-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 79513371
1-(3-fluoro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 62663626
1-[3-fluoro-2-(hydroxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 114065236
1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide
CID 79513892
2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
CID 79513153
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
methyl 4-(2-carbamothioyl-3-fluorophenyl)morpholine-3-carboxylate
CID 104774658
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79515253
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
2-[1-(2-carbamothioyl-3-fluorophenyl)piperidin-4-yl]acetamide
CID 79512494
1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
CID 55180077
1-(4-carbamothioyl-2,6-difluorophenyl)pyrrolidine-2-carboxamide
CID 81285997

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide?
The IUPAC name of 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide (CID 79513346) is 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide?
The canonical SMILES for 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide is NC(=O)C1CCCCN1c1cccc(F)c1C(N)=S.
What is the InChIKey of 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide?
The InChIKey is YMFYUJASPKGTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-8-4-3-6-9(11(8)13(16)19)17-7-2-1-5-10(17)12(15)18/h3-4,6,10H,1-2,5,7H2,(H2,15,18)(H2,16,19).
What are the key properties of 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide?
1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide is sourced from PubChem (CID 79513346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).