(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

C13H17ClN2OS — CID 892891

IUPAC(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESC[C@@H]1CN(C(=S)Nc2ccc(Cl)cc2)C[C@@H](C)O1
InChIInChI=1S/C13H17ClN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-5-3-11(14)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)/t9-,10-/m1/s1
InChIKeyNXAKZBFAGBEIJO-NXEZZACHSA-N
MW284.81 g/mol
LogP3.15
Rot. Bonds1

About (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide

(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 892891) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound Name(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID892891
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESC[C@@H]1CN(C(=S)Nc2ccc(Cl)cc2)C[C@@H](C)O1
InChIInChI=1S/C13H17ClN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-5-3-11(14)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)/t9-,10-/m1/s1
InChIKeyNXAKZBFAGBEIJO-NXEZZACHSA-N
XLogP3.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
(2S,6S)-N-(4-bromo-2-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 40722816
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
CID 2209033
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2957705
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
N-[(4-chlorophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108899201
N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
CID 9240326
1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639574
2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 695632

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 892891) is (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is C[C@@H]1CN(C(=S)Nc2ccc(Cl)cc2)C[C@@H](C)O1.
What is the InChIKey of (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is NXAKZBFAGBEIJO-NXEZZACHSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9-7-16(8-10(2)17-9)13(18)15-12-5-3-11(14)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,18)/t9-,10-/m1/s1.
What are the key properties of (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide?
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 284.81 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 892891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).