2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide

C11H15FN2O2S2 — CID 113295942

IUPAC2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
SMILESCN(CCS(C)(=O)=O)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C11H15FN2O2S2/c1-14(5-6-18(2,15)16)8-3-4-9(11(13)17)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,17)
InChIKeyWCFSBZNGLCOZIS-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.94
Rot. Bonds5

About 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide

2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide (PubChem CID 113295942) has the molecular formula C11H15FN2O2S2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
PubChem CID113295942
Molecular FormulaC11H15FN2O2S2
Molecular Weight290.38 g/mol
Exact Mass290.06
IUPAC Name2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
SMILESCN(CCS(C)(=O)=O)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C11H15FN2O2S2/c1-14(5-6-18(2,15)16)8-3-4-9(11(13)17)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,17)
InChIKeyWCFSBZNGLCOZIS-UHFFFAOYSA-N
XLogP0.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide
CID 71583945
N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide
CID 71583946
3-Thiophenamine, tetrahydro-N-(4-methylphenyl)-, 1,1-dioxide
CID 2818402
N-[4-(aminomethyl)phenyl]-N-methylmethanesulfonamide
CID 28755678
4-[4-(Aminomethyl)phenyl]-1lambda6-thiomorpholine-1,1-dione hydrochloride
CID 122164101
3-(p-Tolylamino)-2,3-dihydrothiophene 1,1-dioxide
CID 2818403
N-(3-(4-(dimethylamino)phenyl)propyl)-1-(2-fluorophenyl)methanesulfonamide
CID 16890884
N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
CID 32678125
N-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]oxane-4-sulfonamide
CID 75373335
2-fluoro-5-methyl-N-(2-methyl-2-methylsulfonylpropyl)aniline
CID 84595335
4-[4-(Aminomethyl)phenyl]-1lambda6-thiomorpholine-1,1-dione
CID 43164174
2-(4-(Aminomethyl)phenyl)-1,2-thiazolidine-1,1-dione
CID 24689158

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide (CID 113295942) is 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide is CN(CCS(C)(=O)=O)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide?
The InChIKey is WCFSBZNGLCOZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S2/c1-14(5-6-18(2,15)16)8-3-4-9(11(13)17)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,17).
What are the key properties of 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide?
2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide has a molecular weight of 290.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 113295942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).