2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide

C13H15F3N2OS — CID 2824612

IUPAC2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2OS/c1-12(2,3)10(19)18-11(20)17-9-6-4-8(5-7-9)13(14,15)16/h4-7H,1-3H3,(H2,17,18,19,20)
InChIKeyMCLUEMCCJSTHSD-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.56
Rot. Bonds1

About 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide

2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide (PubChem CID 2824612) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide
PubChem CID2824612
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2OS/c1-12(2,3)10(19)18-11(20)17-9-6-4-8(5-7-9)13(14,15)16/h4-7H,1-3H3,(H2,17,18,19,20)
InChIKeyMCLUEMCCJSTHSD-UHFFFAOYSA-N
XLogP3.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide (CID 2824612) is 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide?
The InChIKey is MCLUEMCCJSTHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-12(2,3)10(19)18-11(20)17-9-6-4-8(5-7-9)13(14,15)16/h4-7H,1-3H3,(H2,17,18,19,20).
What are the key properties of 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide?
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide has a molecular weight of 304.34 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 2824612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).