[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate

C19H27N3O3S — CID 22847522

IUPAC[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
SMILESCNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)CCC(=O)N(C)C
InChIInChI=1S/C19H27N3O3S/c1-20-18(26)19(14-7-6-12-21-13-14)11-5-4-8-15(19)25-17(24)10-9-16(23)22(2)3/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,20,26)/t15-,19+/m1/s1
InChIKeyXNTDXAWTUOCWSH-BEFAXECRSA-N
MW377.51 g/mol
LogP2.22
Rot. Bonds6

About [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate

[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate (PubChem CID 22847522) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
PubChem CID22847522
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
SMILESCNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)CCC(=O)N(C)C
InChIInChI=1S/C19H27N3O3S/c1-20-18(26)19(14-7-6-12-21-13-14)11-5-4-8-15(19)25-17(24)10-9-16(23)22(2)3/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,20,26)/t15-,19+/m1/s1
InChIKeyXNTDXAWTUOCWSH-BEFAXECRSA-N
XLogP2.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.22
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

[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
CID 19794564
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
CID 22847558
methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
CID 10425279
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-fluorobenzoate
CID 19794595
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 3-methoxybenzoate
CID 22847506
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19794558
[(1R,2S)-6-(dimethylcarbamoyl)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] propanoate
CID 54105003
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-(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
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 [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate?
The IUPAC name of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate (CID 22847522) is [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate is CNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)CCC(=O)N(C)C.
What is the InChIKey of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate?
The InChIKey is XNTDXAWTUOCWSH-BEFAXECRSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-20-18(26)19(14-7-6-12-21-13-14)11-5-4-8-15(19)25-17(24)10-9-16(23)22(2)3/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,20,26)/t15-,19+/m1/s1.
What are the key properties of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate?
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate has a molecular weight of 377.51 g/mol, XLogP of 2.22, 6 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] 4-(dimethylamino)-4-oxobutanoate is sourced from PubChem (CID 22847522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).