3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide

C14H19FN2OS — CID 43562689

IUPAC3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCCC1CN(Cc2cc(C(N)=S)ccc2F)CCO1
InChIInChI=1S/C14H19FN2OS/c1-2-12-9-17(5-6-18-12)8-11-7-10(14(16)19)3-4-13(11)15/h3-4,7,12H,2,5-6,8-9H2,1H3,(H2,16,19)
InChIKeyHHHOLFBTXNTSFC-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.07
Rot. Bonds4

About 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide

3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 43562689) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID43562689
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCCC1CN(Cc2cc(C(N)=S)ccc2F)CCO1
InChIInChI=1S/C14H19FN2OS/c1-2-12-9-17(5-6-18-12)8-11-7-10(14(16)19)3-4-13(11)15/h3-4,7,12H,2,5-6,8-9H2,1H3,(H2,16,19)
InChIKeyHHHOLFBTXNTSFC-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.07
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-[(2-ethylmorpholin-4-yl)methyl]-4-fluorophenyl]methanamine
CID 43562377
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-chloro-2-[(2-ethylmorpholin-4-yl)methyl]aniline
CID 79582785
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
[3-[(2-ethylmorpholin-4-yl)methyl]-2-fluorophenyl]methanamine
CID 107113113
4-[(2-ethylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 63882475
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
N-(4-carbamothioylphenyl)-2-(2-ethylmorpholin-4-yl)acetamide
CID 43562692
5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 81203589

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide (CID 43562689) is 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide is CCC1CN(Cc2cc(C(N)=S)ccc2F)CCO1.
What is the InChIKey of 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is HHHOLFBTXNTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-2-12-9-17(5-6-18-12)8-11-7-10(14(16)19)3-4-13(11)15/h3-4,7,12H,2,5-6,8-9H2,1H3,(H2,16,19).
What are the key properties of 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide?
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 43562689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).