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

C10H11F3N2O2S2 — CID 60890642

IUPAC3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C10H11F3N2O2S2/c1-15(6-10(11,12)13)19(16,17)8-4-2-3-7(5-8)9(14)18/h2-5H,6H2,1H3,(H2,14,18)
InChIKeyDWPNMFJEDDSTIS-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.50
Rot. Bonds4

About 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide

3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 60890642) has the molecular formula C10H11F3N2O2S2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
PubChem CID60890642
Molecular FormulaC10H11F3N2O2S2
Molecular Weight312.34 g/mol
Exact Mass312.02
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C10H11F3N2O2S2/c1-15(6-10(11,12)13)19(16,17)8-4-2-3-7(5-8)9(14)18/h2-5H,6H2,1H3,(H2,14,18)
InChIKeyDWPNMFJEDDSTIS-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.50
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-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452668
3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
CID 61384560
3-acetyl-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384500
3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 112659694

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide (CID 60890642) is 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide is CN(CC(F)(F)F)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DWPNMFJEDDSTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S2/c1-15(6-10(11,12)13)19(16,17)8-4-2-3-7(5-8)9(14)18/h2-5H,6H2,1H3,(H2,14,18).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide?
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 312.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 60890642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).