5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

C26H24BrN3O4S — CID 17046862

IUPAC5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C26H24BrN3O4S/c1-2-15-33-22-11-7-6-10-20(22)25(32)29-30-26(35)28-24(31)21-17-19(27)12-13-23(21)34-16-14-18-8-4-3-5-9-18/h2-13,17H,1,14-16H2,(H,29,32)(H2,28,30,31,35)
InChIKeyZHUIZPVQPKROKU-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.58
Rot. Bonds9

About 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17046862) has the molecular formula C26H24BrN3O4S and a molecular weight of 554.47 g/mol. Its IUPAC name is 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17046862
Molecular FormulaC26H24BrN3O4S
Molecular Weight554.47 g/mol
Exact Mass553.07
IUPAC Name5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C26H24BrN3O4S/c1-2-15-33-22-11-7-6-10-20(22)25(32)29-30-26(35)28-24(31)21-17-19(27)12-13-23(21)34-16-14-18-8-4-3-5-9-18/h2-13,17H,1,14-16H2,(H,29,32)(H2,28,30,31,35)
InChIKeyZHUIZPVQPKROKU-UHFFFAOYSA-N
XLogP4.58
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
5-bromo-N'-(2-prop-2-enoxybenzoyl)-2-propoxybenzohydrazide
CID 17351821
5-bromo-2-methoxy-N'-(2-prop-2-enoxybenzoyl)benzohydrazide
CID 17094423
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046872
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-2-(2-phenylethoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086780
5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046802
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide
CID 17162192
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (CID 17046862) is 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is C=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is ZHUIZPVQPKROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O4S/c1-2-15-33-22-11-7-6-10-20(22)25(32)29-30-26(35)28-24(31)21-17-19(27)12-13-23(21)34-16-14-18-8-4-3-5-9-18/h2-13,17H,1,14-16H2,(H,29,32)(H2,28,30,31,35).
What are the key properties of 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 554.47 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17046862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).