1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide

C14H18FN3OS — CID 79513892

IUPAC1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C14H18FN3OS/c1-8-5-6-9(13(16)19)7-18(8)11-4-2-3-10(15)12(11)14(17)20/h2-4,8-9H,5-7H2,1H3,(H2,16,19)(H2,17,20)
InChIKeySMYYYLMCSOUSNZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.55
Rot. Bonds3

About 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide

1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide (PubChem CID 79513892) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide
PubChem CID79513892
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C14H18FN3OS/c1-8-5-6-9(13(16)19)7-18(8)11-4-2-3-10(15)12(11)14(17)20/h2-4,8-9H,5-7H2,1H3,(H2,16,19)(H2,17,20)
InChIKeySMYYYLMCSOUSNZ-UHFFFAOYSA-N
XLogP1.55
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide (CID 79513892) is 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide is CC1CCC(C(N)=O)CN1c1cccc(F)c1C(N)=S.
What is the InChIKey of 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide?
The InChIKey is SMYYYLMCSOUSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-8-5-6-9(13(16)19)7-18(8)11-4-2-3-10(15)12(11)14(17)20/h2-4,8-9H,5-7H2,1H3,(H2,16,19)(H2,17,20).
What are the key properties of 1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide?
1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 1.55, 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)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 79513892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).