N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide

C17H14ClF3N2O3S — CID 17335722

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(OC)c1
InChIInChI=1S/C17H14ClF3N2O3S/c1-25-10-4-5-11(14(8-10)26-2)15(24)23-16(27)22-13-6-3-9(7-12(13)18)17(19,20)21/h3-8H,1-2H3,(H2,22,23,24,27)
InChIKeyFPNJKTYMCWNBLP-UHFFFAOYSA-N
MW418.82 g/mol
LogP4.50
Rot. Bonds4

About N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide (PubChem CID 17335722) has the molecular formula C17H14ClF3N2O3S and a molecular weight of 418.82 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
PubChem CID17335722
Molecular FormulaC17H14ClF3N2O3S
Molecular Weight418.82 g/mol
Exact Mass418.04
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(OC)c1
InChIInChI=1S/C17H14ClF3N2O3S/c1-25-10-4-5-11(14(8-10)26-2)15(24)23-16(27)22-13-6-3-9(7-12(13)18)17(19,20)21/h3-8H,1-2H3,(H2,22,23,24,27)
InChIKeyFPNJKTYMCWNBLP-UHFFFAOYSA-N
XLogP4.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17104896
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 22775388
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-[(4-acetamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17274760
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 54787028
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,4-dimethoxyanilino)acetamide
CID 109009526

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide (CID 17335722) is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(OC)c1.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The InChIKey is FPNJKTYMCWNBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3S/c1-25-10-4-5-11(14(8-10)26-2)15(24)23-16(27)22-13-6-3-9(7-12(13)18)17(19,20)21/h3-8H,1-2H3,(H2,22,23,24,27).
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide has a molecular weight of 418.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 17335722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).