5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide

C15H21FN2OS — CID 107879237

IUPAC5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCC1COC(C)CN1Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C15H21FN2OS/c1-3-12-9-19-10(2)7-18(12)8-11-4-5-14(16)13(6-11)15(17)20/h4-6,10,12H,3,7-9H2,1-2H3,(H2,17,20)
InChIKeyTXWKESVZGQLFSK-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.46
Rot. Bonds4

About 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide

5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879237) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879237
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCC1COC(C)CN1Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C15H21FN2OS/c1-3-12-9-19-10(2)7-18(12)8-11-4-5-14(16)13(6-11)15(17)20/h4-6,10,12H,3,7-9H2,1-2H3,(H2,17,20)
InChIKeyTXWKESVZGQLFSK-UHFFFAOYSA-N
XLogP2.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.46
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-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
methyl 4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749215
[4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]methanamine
CID 43575811
[4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]methanol
CID 112631185
5-[(2,5-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339637
2-chloro-5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]aniline
CID 43575083
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 62893281
4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzonitrile
CID 60690951
4-[(2,5-dimethylmorpholin-4-yl)methyl]-2-fluoroaniline
CID 55159075
2-[4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]propan-1-amine
CID 105347526
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-6-fluorophenol
CID 112616028

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107879237) is 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide is CCC1COC(C)CN1Cc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is TXWKESVZGQLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-3-12-9-19-10(2)7-18(12)8-11-4-5-14(16)13(6-11)15(17)20/h4-6,10,12H,3,7-9H2,1-2H3,(H2,17,20).
What are the key properties of 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).