[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate

C19H27N3O3S — CID 54105003

IUPAC[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1C(C(=O)N(C)C)CCC[C@]1(C(=S)NC)c1cccnc1
InChIInChI=1S/C19H27N3O3S/c1-5-15(23)25-16-14(17(24)22(3)4)9-6-10-19(16,18(26)20-2)13-8-7-11-21-12-13/h7-8,11-12,14,16H,5-6,9-10H2,1-4H3,(H,20,26)/t14?,16-,19+/m1/s1
InChIKeyNDDBQUYBOBCFLZ-NBMIWUGMSA-N
MW377.51 g/mol
LogP2.08
Rot. Bonds5

About [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate

[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate (PubChem CID 54105003) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate
PubChem CID54105003
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1C(C(=O)N(C)C)CCC[C@]1(C(=S)NC)c1cccnc1
InChIInChI=1S/C19H27N3O3S/c1-5-15(23)25-16-14(17(24)22(3)4)9-6-10-19(16,18(26)20-2)13-8-7-11-21-12-13/h7-8,11-12,14,16H,5-6,9-10H2,1-4H3,(H,20,26)/t14?,16-,19+/m1/s1
InChIKeyNDDBQUYBOBCFLZ-NBMIWUGMSA-N
XLogP2.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.08
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 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
CID 10425279
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 22847522
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
CID 19794564
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19794558
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
CID 19794595
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
N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175721
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
CID 22847558
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
CID 22847506
2-[4-(dimethylamino)-4-pyridin-3-ylcyclohexyl]ethyl N-methylcarbamate
CID 140540614
N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175722

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate?
The IUPAC name of [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate (CID 54105003) is [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate.
What is the SMILES notation for [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate?
The canonical SMILES for [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate is CCC(=O)O[C@@H]1C(C(=O)N(C)C)CCC[C@]1(C(=S)NC)c1cccnc1.
What is the InChIKey of [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate?
The InChIKey is NDDBQUYBOBCFLZ-NBMIWUGMSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-5-15(23)25-16-14(17(24)22(3)4)9-6-10-19(16,18(26)20-2)13-8-7-11-21-12-13/h7-8,11-12,14,16H,5-6,9-10H2,1-4H3,(H,20,26)/t14?,16-,19+/m1/s1.
What are the key properties of [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate?
[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate has a molecular weight of 377.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate is sourced from PubChem (CID 54105003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).