5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide

C13H17BrN2OS — CID 104982766

IUPAC5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
SMILESC[C@@H]1CN(c2ccc(Br)cc2C(N)=S)C[C@H](C)O1
InChIInChI=1S/C13H17BrN2OS/c1-8-6-16(7-9(2)17-8)12-4-3-10(14)5-11(12)13(15)18/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)/t8-,9+
InChIKeyOBVFHUWKDIIZND-DTORHVGOSA-N
MW329.26 g/mol
LogP2.70
Rot. Bonds2

About 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide

5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 104982766) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
PubChem CID104982766
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
SMILESC[C@@H]1CN(c2ccc(Br)cc2C(N)=S)C[C@H](C)O1
InChIInChI=1S/C13H17BrN2OS/c1-8-6-16(7-9(2)17-8)12-4-3-10(14)5-11(12)13(15)18/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)/t8-,9+
InChIKeyOBVFHUWKDIIZND-DTORHVGOSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.70
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

4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
5-bromo-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 114891967
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]benzamide
CID 68507649
(2R,6S)-4-[5-bromo-2-(bromomethyl)phenyl]-2,6-dimethylmorpholine
CID 107085389
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 114891714
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
CID 107935325
5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide
CID 114891992
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 114892139

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide (CID 104982766) is 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide is C[C@@H]1CN(c2ccc(Br)cc2C(N)=S)C[C@H](C)O1.
What is the InChIKey of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is OBVFHUWKDIIZND-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8-6-16(7-9(2)17-8)12-4-3-10(14)5-11(12)13(15)18/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)/t8-,9+.
What are the key properties of 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide?
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 104982766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).