4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid

C12H16N4O3S — CID 87597495

IUPAC4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid
SMILESNC(=S)N1CCN(C(=O)O)CC1COc1cccnc1
InChIInChI=1S/C12H16N4O3S/c13-11(20)16-5-4-15(12(17)18)7-9(16)8-19-10-2-1-3-14-6-10/h1-3,6,9H,4-5,7-8H2,(H2,13,20)(H,17,18)
InChIKeyCZYFICAADXVAJP-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.37
Rot. Bonds3

About 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid

4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid (PubChem CID 87597495) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid
PubChem CID87597495
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid
SMILESNC(=S)N1CCN(C(=O)O)CC1COc1cccnc1
InChIInChI=1S/C12H16N4O3S/c13-11(20)16-5-4-15(12(17)18)7-9(16)8-19-10-2-1-3-14-6-10/h1-3,6,9H,4-5,7-8H2,(H2,13,20)(H,17,18)
InChIKeyCZYFICAADXVAJP-UHFFFAOYSA-N
XLogP0.37
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 66629517
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 59671614
tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728865
(1-acetylpiperidin-4-yl) 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 158554982
tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728859
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid (CID 87597495) is 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid is NC(=S)N1CCN(C(=O)O)CC1COc1cccnc1.
What is the InChIKey of 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid?
The InChIKey is CZYFICAADXVAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c13-11(20)16-5-4-15(12(17)18)7-9(16)8-19-10-2-1-3-14-6-10/h1-3,6,9H,4-5,7-8H2,(H2,13,20)(H,17,18).
What are the key properties of 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid?
4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87597495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).