propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate

C26H25BrN2O4S — CID 17072971

IUPACpropyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H25BrN2O4S/c1-2-15-33-25(31)19-8-11-21(12-9-19)28-26(34)29-24(30)20-10-13-23(22(27)17-20)32-16-14-18-6-4-3-5-7-18/h3-13,17H,2,14-16H2,1H3,(H2,28,29,30,34)
InChIKeyBIGPYFVFUXUSAE-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.76
Rot. Bonds9

About propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate

propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17072971) has the molecular formula C26H25BrN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17072971
Molecular FormulaC26H25BrN2O4S
Molecular Weight541.47 g/mol
Exact Mass540.07
IUPAC Namepropyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H25BrN2O4S/c1-2-15-33-25(31)19-8-11-21(12-9-19)28-26(34)29-24(30)20-10-13-23(22(27)17-20)32-16-14-18-6-4-3-5-7-18/h3-13,17H,2,14-16H2,1H3,(H2,28,29,30,34)
InChIKeyBIGPYFVFUXUSAE-UHFFFAOYSA-N
XLogP5.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 54781039
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate (CID 17072971) is propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is BIGPYFVFUXUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O4S/c1-2-15-33-25(31)19-8-11-21(12-9-19)28-26(34)29-24(30)20-10-13-23(22(27)17-20)32-16-14-18-6-4-3-5-7-18/h3-13,17H,2,14-16H2,1H3,(H2,28,29,30,34).
What are the key properties of propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate?
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 541.47 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17072971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).