N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide

C23H19F3N2O2S — CID 134109537

IUPACN-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N2O2S/c1-14-5-3-4-6-18(14)21(29)28-22(31)27-17-11-12-19(20(13-17)30-2)15-7-9-16(10-8-15)23(24,25)26/h3-13H,1-2H3,(H2,27,28,29,31)
InChIKeyKWRXWDZUFMWZMR-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.82
Rot. Bonds4

About N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide

N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 134109537) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID134109537
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC NameN-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N2O2S/c1-14-5-3-4-6-18(14)21(29)28-22(31)27-17-11-12-19(20(13-17)30-2)15-7-9-16(10-8-15)23(24,25)26/h3-13H,1-2H3,(H2,27,28,29,31)
InChIKeyKWRXWDZUFMWZMR-UHFFFAOYSA-N
XLogP5.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(9H-fluoren-2-ylcarbamothioyl)-2-methylbenzamide
CID 3555410
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
2-[4-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 29176493
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
CID 134110313
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786
N-[4-[2,5-bis(trifluoromethyl)phenyl]phenyl]-2-methoxybenzamide
CID 11430575
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 17104937

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide (CID 134109537) is N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide is COc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is KWRXWDZUFMWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-14-5-3-4-6-18(14)21(29)28-22(31)27-17-11-12-19(20(13-17)30-2)15-7-9-16(10-8-15)23(24,25)26/h3-13H,1-2H3,(H2,27,28,29,31).
What are the key properties of N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide?
N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 444.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 134109537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).