3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide

C15H21BrN2OS — CID 102743940

IUPAC3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)cc2Br)CC(C)(C)O1
InChIInChI=1S/C15H21BrN2OS/c1-14(2)8-18(9-15(3,4)19-14)12-6-5-10(13(17)20)7-11(12)16/h5-7H,8-9H2,1-4H3,(H2,17,20)
InChIKeySIJNOGKSMPFWAW-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.48
Rot. Bonds2

About 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide

3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 102743940) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
PubChem CID102743940
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)cc2Br)CC(C)(C)O1
InChIInChI=1S/C15H21BrN2OS/c1-14(2)8-18(9-15(3,4)19-14)12-6-5-10(13(17)20)7-11(12)16/h5-7H,8-9H2,1-4H3,(H2,17,20)
InChIKeySIJNOGKSMPFWAW-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.48
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

3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 82804146
4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
CID 102743930
[3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanamine
CID 102742901
3-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 82805269
3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 82805205
3-amino-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzamide
CID 102742749
3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 82804418
4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide
CID 54934203
3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide
CID 107789783
3-bromo-N'-hydroxy-4-(2,2,6-trimethylmorpholin-4-yl)benzenecarboximidamide
CID 82798646
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 82805295
3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
CID 82805181

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide (CID 102743940) is 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide is CC1(C)CN(c2ccc(C(N)=S)cc2Br)CC(C)(C)O1.
What is the InChIKey of 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is SIJNOGKSMPFWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-14(2)8-18(9-15(3,4)19-14)12-6-5-10(13(17)20)7-11(12)16/h5-7H,8-9H2,1-4H3,(H2,17,20).
What are the key properties of 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 357.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 102743940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).