5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

C24H21Br2N3O4S — CID 17046823

IUPAC5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C24H21Br2N3O4S/c25-17-6-9-19(10-7-17)33-15-22(30)28-29-24(34)27-23(31)20-14-18(26)8-11-21(20)32-13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,28,30)(H2,27,29,31,34)
InChIKeyJTYJBPZYAZBIOZ-UHFFFAOYSA-N
MW607.32 g/mol
LogP4.55
Rot. Bonds8

About 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046823) has the molecular formula C24H21Br2N3O4S and a molecular weight of 607.32 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17046823
Molecular FormulaC24H21Br2N3O4S
Molecular Weight607.32 g/mol
Exact Mass604.96
IUPAC Name5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C24H21Br2N3O4S/c25-17-6-9-19(10-7-17)33-15-22(30)28-29-24(34)27-23(31)20-14-18(26)8-11-21(20)32-13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,28,30)(H2,27,29,31,34)
InChIKeyJTYJBPZYAZBIOZ-UHFFFAOYSA-N
XLogP4.55
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.32
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N'-(2-phenoxyacetyl)-2-(2-phenylethoxy)benzohydrazide
CID 17046364
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046872
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-2-(2-phenylethoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17046862
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17046823) is 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is JTYJBPZYAZBIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2N3O4S/c25-17-6-9-19(10-7-17)33-15-22(30)28-29-24(34)27-23(31)20-14-18(26)8-11-21(20)32-13-12-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,28,30)(H2,27,29,31,34).
What are the key properties of 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 607.32 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).