2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

C18H18BrN3O4S — CID 4508285

IUPAC2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrN3O4S/c1-12-3-2-4-15(9-12)26-11-17(24)21-22-18(27)20-16(23)10-25-14-7-5-13(19)6-8-14/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,27)
InChIKeyJUHROFZZBZHGGJ-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.24
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4508285) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4508285
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrN3O4S/c1-12-3-2-4-15(9-12)26-11-17(24)21-22-18(27)20-16(23)10-25-14-7-5-13(19)6-8-14/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,27)
InChIKeyJUHROFZZBZHGGJ-UHFFFAOYSA-N
XLogP2.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.24
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-ethoxybenzamide
CID 4957810
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937121
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271843
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide
CID 3462212
methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175795
3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179500

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4508285) is 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is JUHROFZZBZHGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-12-3-2-4-15(9-12)26-11-17(24)21-22-18(27)20-16(23)10-25-14-7-5-13(19)6-8-14/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,27).
What are the key properties of 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 452.33 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4508285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).