2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide

C12H15FN2OS — CID 115367942

IUPAC2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1COCCN1c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H15FN2OS/c1-8-7-16-5-4-15(8)9-2-3-10(12(14)17)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17)
InChIKeyYVAUGQVFAYNSGR-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.68
Rot. Bonds2

About 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide

2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 115367942) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
PubChem CID115367942
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1COCCN1c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H15FN2OS/c1-8-7-16-5-4-15(8)9-2-3-10(12(14)17)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17)
InChIKeyYVAUGQVFAYNSGR-UHFFFAOYSA-N
XLogP1.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.68
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-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 62949124
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide
CID 115368180
2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide
CID 107279128
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593328
(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
CID 115368282
[4-(3-methylmorpholin-4-yl)phenyl]methanol
CID 43542363
[3-(3-methylmorpholin-4-yl)phenyl]methanamine
CID 102813467
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
(1R)-1-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]ethanamine
CID 93111746
methane;(3S)-3-methyl-4-(3-morpholin-4-ylphenyl)morpholine
CID 145463706

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide (CID 115367942) is 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide is CC1COCCN1c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is YVAUGQVFAYNSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-8-7-16-5-4-15(8)9-2-3-10(12(14)17)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 254.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 115367942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).