N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide

C12H12BrF3N2O2S — CID 107789933

IUPACN-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)c1ccc(NC(=O)CCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3N2O2S/c13-8-5-7(11(17)21)1-2-9(8)18-10(19)3-4-20-6-12(14,15)16/h1-2,5H,3-4,6H2,(H2,17,21)(H,18,19)
InChIKeyNNNIJIAGHNKRQE-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.99
Rot. Bonds6

About N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 107789933) has the molecular formula C12H12BrF3N2O2S and a molecular weight of 385.21 g/mol. Its IUPAC name is N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID107789933
Molecular FormulaC12H12BrF3N2O2S
Molecular Weight385.21 g/mol
Exact Mass383.98
IUPAC NameN-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)c1ccc(NC(=O)CCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3N2O2S/c13-8-5-7(11(17)21)1-2-9(8)18-10(19)3-4-20-6-12(14,15)16/h1-2,5H,3-4,6H2,(H2,17,21)(H,18,19)
InChIKeyNNNIJIAGHNKRQE-UHFFFAOYSA-N
XLogP2.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.99
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

N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208479
3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103206033
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
CID 107789510
N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 113230236
N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205646
N-(2-bromo-4-carbamothioylphenyl)-2-(2-chlorophenyl)acetamide
CID 107789853
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
2-(4-carbamothioylphenyl)-N-(2,4-dibromophenyl)acetamide
CID 63591399
N-(3-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103725412
N-(3-hydroxy-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208640
6-[3-(2,2,2-trifluoroethoxy)propanoylamino]pyridine-3-carboxylic acid
CID 61317563

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 107789933) is N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide is NC(=S)c1ccc(NC(=O)CCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is NNNIJIAGHNKRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2S/c13-8-5-7(11(17)21)1-2-9(8)18-10(19)3-4-20-6-12(14,15)16/h1-2,5H,3-4,6H2,(H2,17,21)(H,18,19).
What are the key properties of N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 385.21 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 107789933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).