3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C18H16BrF3N2O2S — CID 17197836

IUPAC3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C18H16BrF3N2O2S/c1-2-8-26-15-7-6-11(9-14(15)19)16(25)24-17(27)23-13-5-3-4-12(10-13)18(20,21)22/h3-7,9-10H,2,8H2,1H3,(H2,23,24,25,27)
InChIKeyBBHOMRPSGFQYGN-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.38
Rot. Bonds5

About 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 17197836) has the molecular formula C18H16BrF3N2O2S and a molecular weight of 461.30 g/mol. Its IUPAC name is 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID17197836
Molecular FormulaC18H16BrF3N2O2S
Molecular Weight461.30 g/mol
Exact Mass460.01
IUPAC Name3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C18H16BrF3N2O2S/c1-2-8-26-15-7-6-11(9-14(15)19)16(25)24-17(27)23-13-5-3-4-12(10-13)18(20,21)22/h3-7,9-10H,2,8H2,1H3,(H2,23,24,25,27)
InChIKeyBBHOMRPSGFQYGN-UHFFFAOYSA-N
XLogP5.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.38
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

3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17231683
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765
3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
CID 4956007
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 17197836) is 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is BBHOMRPSGFQYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O2S/c1-2-8-26-15-7-6-11(9-14(15)19)16(25)24-17(27)23-13-5-3-4-12(10-13)18(20,21)22/h3-7,9-10H,2,8H2,1H3,(H2,23,24,25,27).
What are the key properties of 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 461.30 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17197836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).