4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide

C12H15F3N2O2S2 — CID 65483001

IUPAC4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S2/c1-7(2)6-21(18,19)17-8-3-4-9(11(16)20)10(5-8)12(13,14)15/h3-5,7,17H,6H2,1-2H3,(H2,16,20)
InChIKeyUWKMGDJNJLYCIN-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.74
Rot. Bonds5

About 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide

4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 65483001) has the molecular formula C12H15F3N2O2S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID65483001
Molecular FormulaC12H15F3N2O2S2
Molecular Weight340.39 g/mol
Exact Mass340.05
IUPAC Name4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S2/c1-7(2)6-21(18,19)17-8-3-4-9(11(16)20)10(5-8)12(13,14)15/h3-5,7,17H,6H2,1-2H3,(H2,16,20)
InChIKeyUWKMGDJNJLYCIN-UHFFFAOYSA-N
XLogP2.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide (CID 65483001) is 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide is CC(C)CS(=O)(=O)Nc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is UWKMGDJNJLYCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S2/c1-7(2)6-21(18,19)17-8-3-4-9(11(16)20)10(5-8)12(13,14)15/h3-5,7,17H,6H2,1-2H3,(H2,16,20).
What are the key properties of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 340.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 65483001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).