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

C14H19FN2OS — CID 107115386

IUPAC3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)COCCN1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H19FN2OS/c1-14(2)9-18-7-6-17(14)8-10-4-3-5-11(12(10)15)13(16)19/h3-5H,6-9H2,1-2H3,(H2,16,19)
InChIKeyQUSRZTUHHBCOJR-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.07
Rot. Bonds3

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

3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115386) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115386
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)COCCN1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H19FN2OS/c1-14(2)9-18-7-6-17(14)8-10-4-3-5-11(12(10)15)13(16)19/h3-5H,6-9H2,1-2H3,(H2,16,19)
InChIKeyQUSRZTUHHBCOJR-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'}

Analyze 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63293104
3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 61433214
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575
2-[(3,3-dimethylmorpholin-4-yl)methyl]aniline
CID 61428614
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
2-(3,3-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 61430602
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-[(3,3-dimethylmorpholin-4-yl)methyl]-6-methoxyphenol
CID 82986122
4-[(3,3-dimethylmorpholin-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904043
3-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-2-amine
CID 61430608
3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115896

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115386) is 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide is CC1(C)COCCN1Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is QUSRZTUHHBCOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-14(2)9-18-7-6-17(14)8-10-4-3-5-11(12(10)15)13(16)19/h3-5H,6-9H2,1-2H3,(H2,16,19).
What are the key properties of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-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 3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).