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

C24H22BrN3O5S — CID 4955421

IUPACN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C24H22BrN3O5S/c25-18-9-11-20(12-10-18)33-16-22(29)27-28-24(34)26-23(30)17-5-4-8-21(15-17)32-14-13-31-19-6-2-1-3-7-19/h1-12,15H,13-14,16H2,(H,27,29)(H2,26,28,30,34)
InChIKeyXQIVCZHHNGVPEC-UHFFFAOYSA-N
MW544.43 g/mol
LogP3.62
Rot. Bonds9

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

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955421) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955421
Molecular FormulaC24H22BrN3O5S
Molecular Weight544.43 g/mol
Exact Mass543.05
IUPAC NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C24H22BrN3O5S/c25-18-9-11-20(12-10-18)33-16-22(29)27-28-24(34)26-23(30)17-5-4-8-21(15-17)32-14-13-31-19-6-2-1-3-7-19/h1-12,15H,13-14,16H2,(H,27,29)(H2,26,28,30,34)
InChIKeyXQIVCZHHNGVPEC-UHFFFAOYSA-N
XLogP3.62
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175795
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140059
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955421) is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is XQIVCZHHNGVPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c25-18-9-11-20(12-10-18)33-16-22(29)27-28-24(34)26-23(30)17-5-4-8-21(15-17)32-14-13-31-19-6-2-1-3-7-19/h1-12,15H,13-14,16H2,(H,27,29)(H2,26,28,30,34).
What are the key properties of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 544.43 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).