2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide

C14H19FN2OS — CID 63293104

IUPAC2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCC1(C)COCCN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H19FN2OS/c1-14(2)9-18-6-5-17(14)8-10-3-4-11(15)7-12(10)13(16)19/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyDNUQYSKJHBTMCJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.07
Rot. Bonds3

About 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide

2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63293104) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
PubChem CID63293104
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCC1(C)COCCN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H19FN2OS/c1-14(2)9-18-6-5-17(14)8-10-3-4-11(15)7-12(10)13(16)19/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyDNUQYSKJHBTMCJ-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386
3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 61433214
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
4-[(3,3-dimethylmorpholin-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904043
1-(2,5-difluorophenyl)-2-(3,3-dimethylmorpholin-4-yl)ethanone
CID 61432852
3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
CID 56819660
2-[(3,3-dimethylmorpholin-4-yl)methyl]aniline
CID 61428614
4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 82986046
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 63293157
3-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-2-amine
CID 61430608
1-(2,5-difluorophenyl)-2-(3,3-dimethylmorpholin-4-yl)ethanamine
CID 107520066
5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 81203589

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide (CID 63293104) is 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide is CC1(C)COCCN1Cc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is DNUQYSKJHBTMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-14(2)9-18-6-5-17(14)8-10-3-4-11(15)7-12(10)13(16)19/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide?
2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63293104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).