propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

C24H28BrN3O6S — CID 17051365

IUPACpropyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C24H28BrN3O6S/c1-4-11-32-23(31)16-5-8-18(9-6-16)33-14-21(29)27-28-24(35)26-22(30)19-12-17(25)7-10-20(19)34-13-15(2)3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,27,29)(H2,26,28,30,35)
InChIKeyXUOCTEJFXCAABZ-UHFFFAOYSA-N
MW566.47 g/mol
LogP3.77
Rot. Bonds10

About propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 17051365) has the molecular formula C24H28BrN3O6S and a molecular weight of 566.47 g/mol. Its IUPAC name is propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID17051365
Molecular FormulaC24H28BrN3O6S
Molecular Weight566.47 g/mol
Exact Mass565.09
IUPAC Namepropyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C24H28BrN3O6S/c1-4-11-32-23(31)16-5-8-18(9-6-16)33-14-21(29)27-28-24(35)26-22(30)19-12-17(25)7-10-20(19)34-13-15(2)3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,27,29)(H2,26,28,30,35)
InChIKeyXUOCTEJFXCAABZ-UHFFFAOYSA-N
XLogP3.77
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 17051365) is propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1.
What is the InChIKey of propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is XUOCTEJFXCAABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O6S/c1-4-11-32-23(31)16-5-8-18(9-6-16)33-14-21(29)27-28-24(35)26-22(30)19-12-17(25)7-10-20(19)34-13-15(2)3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,27,29)(H2,26,28,30,35).
What are the key properties of propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 566.47 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 17051365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).