3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

C25H23BrN2O3S — CID 17086892

IUPAC3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C25H23BrN2O3S/c1-2-14-30-21-10-6-9-20(17-21)27-25(32)28-24(29)19-11-12-23(22(26)16-19)31-15-13-18-7-4-3-5-8-18/h2-12,16-17H,1,13-15H2,(H2,27,28,29,32)
InChIKeyCXQWUXXPDQPFSS-UHFFFAOYSA-N
MW511.44 g/mol
LogP5.76
Rot. Bonds9

About 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17086892) has the molecular formula C25H23BrN2O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17086892
Molecular FormulaC25H23BrN2O3S
Molecular Weight511.44 g/mol
Exact Mass510.06
IUPAC Name3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C25H23BrN2O3S/c1-2-14-30-21-10-6-9-20(17-21)27-25(32)28-24(29)19-11-12-23(22(26)16-19)31-15-13-18-7-4-3-5-8-18/h2-12,16-17H,1,13-15H2,(H2,27,28,29,32)
InChIKeyCXQWUXXPDQPFSS-UHFFFAOYSA-N
XLogP5.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
CID 17072702
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
5-bromo-2-(2-phenylethoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086780
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17086892) is 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is CXQWUXXPDQPFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3S/c1-2-14-30-21-10-6-9-20(17-21)27-25(32)28-24(29)19-11-12-23(22(26)16-19)31-15-13-18-7-4-3-5-8-18/h2-12,16-17H,1,13-15H2,(H2,27,28,29,32).
What are the key properties of 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 511.44 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17086892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).