4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide

C16H22N2O2S — CID 63611846

IUPAC4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide
SMILESCC1CN(C(=O)Cc2ccc(C(N)=S)cc2)CC(C)(C)O1
InChIInChI=1S/C16H22N2O2S/c1-11-9-18(10-16(2,3)20-11)14(19)8-12-4-6-13(7-5-12)15(17)21/h4-7,11H,8-10H2,1-3H3,(H2,17,21)
InChIKeyMRKZYOPKFRLVRG-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.89
Rot. Bonds3

About 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide

4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide (PubChem CID 63611846) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide
PubChem CID63611846
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide
SMILESCC1CN(C(=O)Cc2ccc(C(N)=S)cc2)CC(C)(C)O1
InChIInChI=1S/C16H22N2O2S/c1-11-9-18(10-16(2,3)20-11)14(19)8-12-4-6-13(7-5-12)15(17)21/h4-7,11H,8-10H2,1-3H3,(H2,17,21)
InChIKeyMRKZYOPKFRLVRG-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.89
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-(aminomethyl)phenyl]-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 129366969
4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 103356132
2-hydroxy-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 131155747
4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 66083827
4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63619801
[5-(aminomethyl)furan-2-yl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 124517050
4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 107404602
4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
CID 63589981
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
2-(2,4-dimethoxyphenyl)-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 95586217
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-phenylethanone
CID 114781637

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide (CID 63611846) is 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide is CC1CN(C(=O)Cc2ccc(C(N)=S)cc2)CC(C)(C)O1.
What is the InChIKey of 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide?
The InChIKey is MRKZYOPKFRLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-9-18(10-16(2,3)20-11)14(19)8-12-4-6-13(7-5-12)15(17)21/h4-7,11H,8-10H2,1-3H3,(H2,17,21).
What are the key properties of 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide?
4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide is sourced from PubChem (CID 63611846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).