methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate

C13H17N3O2S — CID 115534797

IUPACmethyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(C(N)=S)nc1
InChIInChI=1S/C13H17N3O2S/c1-18-13(17)11-4-2-3-7-16(11)9-5-6-10(12(14)19)15-8-9/h5-6,8,11H,2-4,7H2,1H3,(H2,14,19)
InChIKeyGDJPQRLBRICTSI-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.25
Rot. Bonds3

About methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate

methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate (PubChem CID 115534797) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate
PubChem CID115534797
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(C(N)=S)nc1
InChIInChI=1S/C13H17N3O2S/c1-18-13(17)11-4-2-3-7-16(11)9-5-6-10(12(14)19)15-8-9/h5-6,8,11H,2-4,7H2,1H3,(H2,14,19)
InChIKeyGDJPQRLBRICTSI-UHFFFAOYSA-N
XLogP1.25
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(6-formyl-3-pyridinyl)pyrrolidine-2-carboxylate
CID 165461124
5-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634835
methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 43473976
methyl 1-(2-amino-4-pyridinyl)piperidine-2-carboxylate
CID 113368331
methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate
CID 115538364
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
methyl 1-(4-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 43473975
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 4-(6-acetyl-3-pyridinyl)morpholine-3-carboxylate
CID 104775209
methyl 1-(5-bromopyrimidin-2-yl)piperidine-2-carboxylate
CID 115538351

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate (CID 115534797) is methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1c1ccc(C(N)=S)nc1.
What is the InChIKey of methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate?
The InChIKey is GDJPQRLBRICTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-18-13(17)11-4-2-3-7-16(11)9-5-6-10(12(14)19)15-8-9/h5-6,8,11H,2-4,7H2,1H3,(H2,14,19).
What are the key properties of methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate?
methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate is sourced from PubChem (CID 115534797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).