4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide

C16H22N2O2S — CID 63589981

IUPAC4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCCC1COC(C)CN1C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H22N2O2S/c1-3-14-10-20-11(2)9-18(14)15(19)8-12-4-6-13(7-5-12)16(17)21/h4-7,11,14H,3,8-10H2,1-2H3,(H2,17,21)
InChIKeyBVDMLCPBKGBTOA-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.89
Rot. Bonds4

About 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide

4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide (PubChem CID 63589981) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
PubChem CID63589981
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCCC1COC(C)CN1C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H22N2O2S/c1-3-14-10-20-11(2)9-18(14)15(19)8-12-4-6-13(7-5-12)16(17)21/h4-7,11,14H,3,8-10H2,1-2H3,(H2,17,21)
InChIKeyBVDMLCPBKGBTOA-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-[4-(aminomethyl)phenyl]-1-(5-ethyl-2-methylmorpholin-4-yl)ethanone
CID 63589592
4-[2-(3-ethylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591050
1-(5-ethyl-2-methylmorpholin-4-yl)-2-(3-hydroxyphenyl)ethanone
CID 61424310
2-(2-aminophenyl)-1-(5-ethyl-2-methylmorpholin-4-yl)ethanone
CID 43574117
2-[4-(aminomethyl)phenyl]-1-(2,5-dimethylmorpholin-4-yl)ethanone
CID 55213909
4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63619801
[(2R,5S)-5-ethyl-2-methylmorpholin-4-yl]-phenylmethanone
CID 95358527
4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide
CID 43544825
2,3-dihydro-1H-isoindol-5-yl-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 103998009
(5-ethyl-2-methylmorpholin-4-yl)-(1H-indol-6-yl)methanone
CID 61060054
(3,5-diaminophenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 61093877
4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide
CID 63611846

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide (CID 63589981) is 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide is CCC1COC(C)CN1C(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide?
The InChIKey is BVDMLCPBKGBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-14-10-20-11(2)9-18(14)15(19)8-12-4-6-13(7-5-12)16(17)21/h4-7,11,14H,3,8-10H2,1-2H3,(H2,17,21).
What are the key properties of 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide?
4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 63589981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).