(2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide

C18H33N3OS — CID 95348894

IUPAC(2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=S)NC2CCCCC2)C[C@@H](C)O1
InChIInChI=1S/C18H33N3OS/c1-14-11-20(12-15(2)22-14)13-17-9-6-10-21(17)18(23)19-16-7-4-3-5-8-16/h14-17H,3-13H2,1-2H3,(H,19,23)/t14-,15-,17+/m1/s1
InChIKeyVTIVBCUKAMMNFY-INMHGKMJSA-N
MW339.55 g/mol
LogP2.77
Rot. Bonds3

About (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide

(2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide (PubChem CID 95348894) has the molecular formula C18H33N3OS and a molecular weight of 339.55 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide
PubChem CID95348894
Molecular FormulaC18H33N3OS
Molecular Weight339.55 g/mol
Exact Mass339.23
IUPAC Name(2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=S)NC2CCCCC2)C[C@@H](C)O1
InChIInChI=1S/C18H33N3OS/c1-14-11-20(12-15(2)22-14)13-17-9-6-10-21(17)18(23)19-16-7-4-3-5-8-16/h14-17H,3-13H2,1-2H3,(H,19,23)/t14-,15-,17+/m1/s1
InChIKeyVTIVBCUKAMMNFY-INMHGKMJSA-N
XLogP2.77
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-cyclohexyl-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carboxamide
CID 100854288
N-cyclohexyl-2-ethylpyrrolidine-1-carbothioamide
CID 115608532
N-cyclohexyl-2-ethylazepane-1-carbothioamide
CID 113441869
3-amino-1-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692187
3-amino-1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692182
N-cyclopropyl-2-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]acetamide
CID 95171694
N-cyclopropyl-2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]acetamide
CID 56799450
3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 124696004
N-cyclooctyl-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2446989
(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 100841076
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide (CID 95348894) is (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide is C[C@@H]1CN(C[C@@H]2CCCN2C(=S)NC2CCCCC2)C[C@@H](C)O1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide?
The InChIKey is VTIVBCUKAMMNFY-INMHGKMJSA-N. The full InChI is InChI=1S/C18H33N3OS/c1-14-11-20(12-15(2)22-14)13-17-9-6-10-21(17)18(23)19-16-7-4-3-5-8-16/h14-17H,3-13H2,1-2H3,(H,19,23)/t14-,15-,17+/m1/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide?
(2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide has a molecular weight of 339.55 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 95348894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).