1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide

C14H18FN3OS — CID 107879282

IUPAC1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H18FN3OS/c15-11-5-4-9(7-10(11)14(17)20)8-18-6-2-1-3-12(18)13(16)19/h4-5,7,12H,1-3,6,8H2,(H2,16,19)(H2,17,20)
InChIKeyUSZIRJYBLDPQAU-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.30
Rot. Bonds4

About 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide

1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide (PubChem CID 107879282) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide
PubChem CID107879282
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H18FN3OS/c15-11-5-4-9(7-10(11)14(17)20)8-18-6-2-1-3-12(18)13(16)19/h4-5,7,12H,1-3,6,8H2,(H2,16,19)(H2,17,20)
InChIKeyUSZIRJYBLDPQAU-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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-[(4-chloro-3-fluorophenyl)methyl]piperidine-2-carboxamide
CID 75514745
2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114012068
1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 106788713
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
1-[(4-amino-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 64770224
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 43349867
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
1-[(2-amino-6-fluorophenyl)methyl]piperidine-2-carboxamide
CID 63331060
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide?
The IUPAC name of 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide (CID 107879282) is 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide is NC(=O)C1CCCCN1Cc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide?
The InChIKey is USZIRJYBLDPQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c15-11-5-4-9(7-10(11)14(17)20)8-18-6-2-1-3-12(18)13(16)19/h4-5,7,12H,1-3,6,8H2,(H2,16,19)(H2,17,20).
What are the key properties of 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide?
1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 107879282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).