3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

C23H21BrN2O4S — CID 17123662

IUPAC3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOc3ccccc3)c2)cc1Br
InChIInChI=1S/C23H21BrN2O4S/c1-28-21-11-10-16(14-20(21)24)22(27)26-23(31)25-17-6-5-9-19(15-17)30-13-12-29-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3,(H2,25,26,27,31)
InChIKeyLIIKDSGZWMIHGU-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.04
Rot. Bonds8

About 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17123662) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17123662
Molecular FormulaC23H21BrN2O4S
Molecular Weight501.40 g/mol
Exact Mass500.04
IUPAC Name3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOc3ccccc3)c2)cc1Br
InChIInChI=1S/C23H21BrN2O4S/c1-28-21-11-10-16(14-20(21)24)22(27)26-23(31)25-17-6-5-9-19(15-17)30-13-12-29-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3,(H2,25,26,27,31)
InChIKeyLIIKDSGZWMIHGU-UHFFFAOYSA-N
XLogP5.04
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.04
H-Bond Donors ≤ 52
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

3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17123662) is 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(OCCOc3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is LIIKDSGZWMIHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-28-21-11-10-16(14-20(21)24)22(27)26-23(31)25-17-6-5-9-19(15-17)30-13-12-29-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3,(H2,25,26,27,31).
What are the key properties of 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 501.40 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17123662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).