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

C17H15F3N2OS — CID 1288162

IUPAC2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C17H15F3N2OS/c1-10-7-8-12(11(2)9-10)15(23)22-16(24)21-14-6-4-3-5-13(14)17(18,19)20/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyHSVMLVFEKDULOI-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.45
Rot. Bonds2

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

2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1288162) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID1288162
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C17H15F3N2OS/c1-10-7-8-12(11(2)9-10)15(23)22-16(24)21-14-6-4-3-5-13(14)17(18,19)20/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyHSVMLVFEKDULOI-UHFFFAOYSA-N
XLogP4.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-Phenyl-N-benzoylthiourea
CID 728148
Tenovin-1
CID 1013376
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 728738
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
N-[(2,3-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
CID 3606489
N-(((1,1'-Biphenyl)-4-ylamino)thioxomethyl)benzamide
CID 3034180
Benzamide, N-[(1-naphthalenylamino)thioxomethyl]-
CID 701017
1-Benzoyl-3-(alpha,alpha,alpha-trifluoro-ortho-tolyl)-2-thiourea
CID 3410064
N-[(3-acetylphenyl)carbamothioyl]-2-methylbenzamide
CID 801995
N-{[(2,3-dimethylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 952248

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 1288162) is 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is HSVMLVFEKDULOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-10-7-8-12(11(2)9-10)15(23)22-16(24)21-14-6-4-3-5-13(14)17(18,19)20/h3-9H,1-2H3,(H2,21,22,23,24).
What are the key properties of 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 352.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1288162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).