1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide

C15H20FN3OS — CID 107115446

IUPAC1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C15H20FN3OS/c1-18-15(20)12-7-2-3-8-19(12)9-10-5-4-6-11(13(10)16)14(17)21/h4-6,12H,2-3,7-9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyGXQKLOOYLPVXBH-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.56
Rot. Bonds4

About 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide

1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide (PubChem CID 107115446) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
PubChem CID107115446
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C15H20FN3OS/c1-18-15(20)12-7-2-3-8-19(12)9-10-5-4-6-11(13(10)16)14(17)21/h4-6,12H,2-3,7-9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyGXQKLOOYLPVXBH-UHFFFAOYSA-N
XLogP1.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.56
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-[(3-fluoro-2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112616195
1-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 82978861
1-[(3-amino-2-methylphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985708
2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 107115714
1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
CID 102855939
1-[[3-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxamide
CID 107113264
1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 102855938
4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83099483
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
1-[(5-amino-2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985657
1-[(2-amino-4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 64770558
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide?
The IUPAC name of 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide (CID 107115446) is 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide?
The canonical SMILES for 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide is CNC(=O)C1CCCCN1Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide?
The InChIKey is GXQKLOOYLPVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-18-15(20)12-7-2-3-8-19(12)9-10-5-4-6-11(13(10)16)14(17)21/h4-6,12H,2-3,7-9H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide?
1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 107115446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).