methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate

C16H22N2O2S — CID 10425279

IUPACmethyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CC(=O)OC
InChIInChI=1S/C16H22N2O2S/c1-17-15(21)16(13-7-5-9-18-11-13)8-4-3-6-12(16)10-14(19)20-2/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,17,21)/t12-,16+/m1/s1
InChIKeyNRJGVYZHNXYJPY-WBMJQRKESA-N
MW306.43 g/mol
LogP2.62
Rot. Bonds4

About methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate

methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate (PubChem CID 10425279) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
PubChem CID10425279
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Namemethyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CC(=O)OC
InChIInChI=1S/C16H22N2O2S/c1-17-15(21)16(13-7-5-9-18-11-13)8-4-3-6-12(16)10-14(19)20-2/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,17,21)/t12-,16+/m1/s1
InChIKeyNRJGVYZHNXYJPY-WBMJQRKESA-N
XLogP2.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.62
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

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
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19794558
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
CID 19794564
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 22847522
N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175722
N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175721
[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate
CID 54105003
N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
CID 23175733
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
CID 19794595
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
CID 22847506
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
CID 22847558

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate (CID 10425279) is methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate is CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate?
The InChIKey is NRJGVYZHNXYJPY-WBMJQRKESA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-17-15(21)16(13-7-5-9-18-11-13)8-4-3-6-12(16)10-14(19)20-2/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,17,21)/t12-,16+/m1/s1.
What are the key properties of methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate?
methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate has a molecular weight of 306.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate is sourced from PubChem (CID 10425279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).