2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C19H18ClF3N2O2S — CID 54787028

IUPAC2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O2S/c1-2-3-10-27-16-7-5-4-6-13(16)17(26)25-18(28)24-15-11-12(19(21,22)23)8-9-14(15)20/h4-9,11H,2-3,10H2,1H3,(H2,24,25,26,28)
InChIKeyKEJPYEVEMTZAML-UHFFFAOYSA-N
MW430.88 g/mol
LogP5.66
Rot. Bonds6

About 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide

2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 54787028) has the molecular formula C19H18ClF3N2O2S and a molecular weight of 430.88 g/mol. Its IUPAC name is 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID54787028
Molecular FormulaC19H18ClF3N2O2S
Molecular Weight430.88 g/mol
Exact Mass430.07
IUPAC Name2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O2S/c1-2-3-10-27-16-7-5-4-6-13(16)17(26)25-18(28)24-15-11-12(19(21,22)23)8-9-14(15)20/h4-9,11H,2-3,10H2,1H3,(H2,24,25,26,28)
InChIKeyKEJPYEVEMTZAML-UHFFFAOYSA-N
XLogP5.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.88
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 54787042
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
2-(2-methoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17355950
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 54787044
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 54787028) is 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is KEJPYEVEMTZAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2S/c1-2-3-10-27-16-7-5-4-6-13(16)17(26)25-18(28)24-15-11-12(19(21,22)23)8-9-14(15)20/h4-9,11H,2-3,10H2,1H3,(H2,24,25,26,28).
What are the key properties of 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 430.88 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54787028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).