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

C16H13F3N2OS — CID 880639

IUPAC4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2OS/c1-10-6-8-11(9-7-10)14(22)21-15(23)20-13-5-3-2-4-12(13)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyRFRWUXTTZJJLAD-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.14
Rot. Bonds2

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

4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 880639) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID880639
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2OS/c1-10-6-8-11(9-7-10)14(22)21-15(23)20-13-5-3-2-4-12(13)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyRFRWUXTTZJJLAD-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-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400
3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1337775
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1048167
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 3680959
3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1343003
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
4-[(4-methylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3304613

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 880639) is 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RFRWUXTTZJJLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c1-10-6-8-11(9-7-10)14(22)21-15(23)20-13-5-3-2-4-12(13)16(17,18)19/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
4-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 4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 880639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).