2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide

C11H13F3N2O2S2 — CID 60890834

IUPAC2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCN(CC(F)(F)F)S(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C11H13F3N2O2S2/c1-16(7-11(12,13)14)20(17,18)6-8-4-2-3-5-9(8)10(15)19/h2-5H,6-7H2,1H3,(H2,15,19)
InChIKeyWBNKBCQVHMMKBM-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.64
Rot. Bonds5

About 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide

2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide (PubChem CID 60890834) has the molecular formula C11H13F3N2O2S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
PubChem CID60890834
Molecular FormulaC11H13F3N2O2S2
Molecular Weight326.37 g/mol
Exact Mass326.04
IUPAC Name2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCN(CC(F)(F)F)S(=O)(=O)Cc1ccccc1C(N)=S
InChIInChI=1S/C11H13F3N2O2S2/c1-16(7-11(12,13)14)20(17,18)6-8-4-2-3-5-9(8)10(15)19/h2-5H,6-7H2,1H3,(H2,15,19)
InChIKeyWBNKBCQVHMMKBM-UHFFFAOYSA-N
XLogP1.64
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.64
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

1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(phenylmethyl)-
CID 170860
1-(2-(aminomethyl)phenyl)-N-methylmethanesulfonamide
CID 9106618
2-(dimethylamino)-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 76332111
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 53514527
N-benzyl-2-(dimethylamino)ethanesulfonamide
CID 76328426
1,1,1-trifluoro-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 44156793
1,1,1-trifluoro-N-[(2-methylphenyl)methyl]methanesulfonamide
CID 66604459
1,1,1-trifluoro-N-[(2-fluoro-6-methylphenyl)methyl]methanesulfonamide
CID 66604505
N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 897917
N-[(2-fluorophenyl)methyl]ethanesulfonamide
CID 6466934
1-(2-(aminomethyl)phenyl)-N-methylmethanesulfonamide hydrochloride
CID 45791756
N-[2-(trifluoromethyl)benzyl]cyanomethanesulfonamide
CID 55129271

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide (CID 60890834) is 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide is CN(CC(F)(F)F)S(=O)(=O)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide?
The InChIKey is WBNKBCQVHMMKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S2/c1-16(7-11(12,13)14)20(17,18)6-8-4-2-3-5-9(8)10(15)19/h2-5H,6-7H2,1H3,(H2,15,19).
What are the key properties of 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide?
2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide has a molecular weight of 326.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 60890834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).