5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

C20H22BrN3O4S — CID 17188659

IUPAC5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1
InChIInChI=1S/C20H22BrN3O4S/c1-3-18(25)22-14-5-4-6-15(12-14)23-20(29)24-19(26)16-11-13(21)7-8-17(16)28-10-9-27-2/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,25)(H2,23,24,26,29)
InChIKeyYLBHCLIVTGJWQF-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.95
Rot. Bonds8

About 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17188659) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17188659
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1
InChIInChI=1S/C20H22BrN3O4S/c1-3-18(25)22-14-5-4-6-15(12-14)23-20(29)24-19(26)16-11-13(21)7-8-17(16)28-10-9-27-2/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,25)(H2,23,24,26,29)
InChIKeyYLBHCLIVTGJWQF-UHFFFAOYSA-N
XLogP3.95
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 17188659) is 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is YLBHCLIVTGJWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-3-18(25)22-14-5-4-6-15(12-14)23-20(29)24-19(26)16-11-13(21)7-8-17(16)28-10-9-27-2/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,25)(H2,23,24,26,29).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 480.38 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17188659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).