[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate

C17H24N2O2S — CID 19794564

IUPAC[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
SMILESCCCC(=O)OC1CCCCC1(C(=S)NC)c1cccnc1
InChIInChI=1S/C17H24N2O2S/c1-3-7-15(20)21-14-9-4-5-10-17(14,16(22)18-2)13-8-6-11-19-12-13/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3,(H,18,22)
InChIKeyRUAIBBGENHFMAN-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.15
Rot. Bonds5

About [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate

[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate (PubChem CID 19794564) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate.

Molecular Properties

Compound Name[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
PubChem CID19794564
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
SMILESCCCC(=O)OC1CCCCC1(C(=S)NC)c1cccnc1
InChIInChI=1S/C17H24N2O2S/c1-3-7-15(20)21-14-9-4-5-10-17(14,16(22)18-2)13-8-6-11-19-12-13/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3,(H,18,22)
InChIKeyRUAIBBGENHFMAN-UHFFFAOYSA-N
XLogP3.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 22847522
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
CID 22847558
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
CID 19794595
methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
CID 10425279
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
CID 22847506
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19794558
N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175721
trans-(1S,2R)-2-(2-hydroxyethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10084971
trans-(1S,2R)-2-(2-aminoethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10107563
[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate
CID 54105003
N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175722
N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
CID 23175733

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate?
The IUPAC name of [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate (CID 19794564) is [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate.
What is the SMILES notation for [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate?
The canonical SMILES for [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate is CCCC(=O)OC1CCCCC1(C(=S)NC)c1cccnc1.
What is the InChIKey of [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate?
The InChIKey is RUAIBBGENHFMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-7-15(20)21-14-9-4-5-10-17(14,16(22)18-2)13-8-6-11-19-12-13/h6,8,11-12,14H,3-5,7,9-10H2,1-2H3,(H,18,22).
What are the key properties of [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate?
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate has a molecular weight of 320.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate is sourced from PubChem (CID 19794564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).