5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide

C20H23BrN2O3S — CID 17162192

IUPAC5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C20H23BrN2O3S/c1-2-16(13-24)22-20(27)23-19(25)17-12-15(21)8-9-18(17)26-11-10-14-6-4-3-5-7-14/h3-9,12,16,24H,2,10-11,13H2,1H3,(H2,22,23,25,27)
InChIKeyIMNXEQUANNZYSE-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.45
Rot. Bonds8

About 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide

5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide (PubChem CID 17162192) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide
PubChem CID17162192
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C20H23BrN2O3S/c1-2-16(13-24)22-20(27)23-19(25)17-12-15(21)8-9-18(17)26-11-10-14-6-4-3-5-7-14/h3-9,12,16,24H,2,10-11,13H2,1H3,(H2,22,23,25,27)
InChIKeyIMNXEQUANNZYSE-UHFFFAOYSA-N
XLogP3.45
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
CID 17350953
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17046862
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046872
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
5-bromo-N-[2-[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-2-(2-phenylethoxy)benzamide
CID 17046885

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide (CID 17162192) is 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide is CCC(CO)NC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide?
The InChIKey is IMNXEQUANNZYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-2-16(13-24)22-20(27)23-19(25)17-12-15(21)8-9-18(17)26-11-10-14-6-4-3-5-7-14/h3-9,12,16,24H,2,10-11,13H2,1H3,(H2,22,23,25,27).
What are the key properties of 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide?
5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide has a molecular weight of 451.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17162192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).