2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide

C18H17BrClN3O4S — CID 4504422

IUPAC2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C18H17BrClN3O4S/c1-11-6-7-14(12(19)8-11)26-9-16(24)21-18(28)23-22-17(25)10-27-15-5-3-2-4-13(15)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,28)
InChIKeyZUJCWZYYGAOEEI-UHFFFAOYSA-N
MW486.78 g/mol
LogP2.89
Rot. Bonds6

About 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide

2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4504422) has the molecular formula C18H17BrClN3O4S and a molecular weight of 486.78 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4504422
Molecular FormulaC18H17BrClN3O4S
Molecular Weight486.78 g/mol
Exact Mass484.98
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C18H17BrClN3O4S/c1-11-6-7-14(12(19)8-11)26-9-16(24)21-18(28)23-22-17(25)10-27-15-5-3-2-4-13(15)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,28)
InChIKeyZUJCWZYYGAOEEI-UHFFFAOYSA-N
XLogP2.89
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.78
LogP ≤ 52.89
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

2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 5181717
2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide
CID 4504606
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5179070
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4504422) is 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is ZUJCWZYYGAOEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O4S/c1-11-6-7-14(12(19)8-11)26-9-16(24)21-18(28)23-22-17(25)10-27-15-5-3-2-4-13(15)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 486.78 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4504422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).