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

C21H24N2O3S — CID 22847506

IUPAC[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
SMILESCNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)c1cccc(OC)c1
InChIInChI=1S/C21H24N2O3S/c1-22-20(27)21(16-8-6-12-23-14-16)11-4-3-10-18(21)26-19(24)15-7-5-9-17(13-15)25-2/h5-9,12-14,18H,3-4,10-11H2,1-2H3,(H,22,27)/t18-,21+/m1/s1
InChIKeyBQFJIENOPFNDEK-NQIIRXRSSA-N
MW384.50 g/mol
LogP3.67
Rot. Bonds5

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

[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate (PubChem CID 22847506) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
PubChem CID22847506
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
SMILESCNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)c1cccc(OC)c1
InChIInChI=1S/C21H24N2O3S/c1-22-20(27)21(16-8-6-12-23-14-16)11-4-3-10-18(21)26-19(24)15-7-5-9-17(13-15)25-2/h5-9,12-14,18H,3-4,10-11H2,1-2H3,(H,22,27)/t18-,21+/m1/s1
InChIKeyBQFJIENOPFNDEK-NQIIRXRSSA-N
XLogP3.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate?
The IUPAC name of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate (CID 22847506) is [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate.
What is the SMILES notation for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate?
The canonical SMILES for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate is CNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)c1cccc(OC)c1.
What is the InChIKey of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate?
The InChIKey is BQFJIENOPFNDEK-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-22-20(27)21(16-8-6-12-23-14-16)11-4-3-10-18(21)26-19(24)15-7-5-9-17(13-15)25-2/h5-9,12-14,18H,3-4,10-11H2,1-2H3,(H,22,27)/t18-,21+/m1/s1.
What are the key properties of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate?
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate has a molecular weight of 384.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate is sourced from PubChem (CID 22847506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).