2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C16H13F3N2OS — CID 823885

IUPAC2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H13F3N2OS/c1-10-6-2-3-7-11(10)14(22)21-15(23)20-13-9-5-4-8-12(13)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyUVLMPIQMLOTXAL-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.14
Rot. Bonds2

About 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 823885) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID823885
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H13F3N2OS/c1-10-6-2-3-7-11(10)14(22)21-15(23)20-13-9-5-4-8-12(13)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyUVLMPIQMLOTXAL-UHFFFAOYSA-N
XLogP4.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.14
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-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
N-(((1,1'-Biphenyl)-4-ylamino)thioxomethyl)benzamide
CID 3034180
Benzamide, N-[(1-naphthalenylamino)thioxomethyl]-
CID 701017
N-phenyl-2-(trifluoromethyl)benzamide
CID 3321744
2-Methyl-N-(o-tolyl)benzamide
CID 3015142

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 823885) is 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is UVLMPIQMLOTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c1-10-6-2-3-7-11(10)14(22)21-15(23)20-13-9-5-4-8-12(13)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 338.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 823885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).