N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide

C24H22BrN3O4S — CID 17134842

IUPACN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C24H22BrN3O4S/c25-19-9-11-20(12-10-19)32-16-22(29)27-28-24(33)26-23(30)18-7-4-8-21(15-18)31-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,27,29)(H2,26,28,30,33)
InChIKeyHLDXLXSZPINHIS-UHFFFAOYSA-N
MW528.43 g/mol
LogP3.79
Rot. Bonds8

About N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134842) has the molecular formula C24H22BrN3O4S and a molecular weight of 528.43 g/mol. Its IUPAC name is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134842
Molecular FormulaC24H22BrN3O4S
Molecular Weight528.43 g/mol
Exact Mass527.05
IUPAC NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C24H22BrN3O4S/c25-19-9-11-20(12-10-19)32-16-22(29)27-28-24(33)26-23(30)18-7-4-8-21(15-18)31-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,27,29)(H2,26,28,30,33)
InChIKeyHLDXLXSZPINHIS-UHFFFAOYSA-N
XLogP3.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 53.79
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

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134864
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175795
N'-[2-(4-methoxyphenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134452
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134798
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134842) is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide is O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is HLDXLXSZPINHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O4S/c25-19-9-11-20(12-10-19)32-16-22(29)27-28-24(33)26-23(30)18-7-4-8-21(15-18)31-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,27,29)(H2,26,28,30,33).
What are the key properties of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 528.43 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).