2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

C18H17Br2N3O4S — CID 4505578

IUPAC2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C18H17Br2N3O4S/c1-11-2-5-13(6-3-11)26-10-17(25)22-23-18(28)21-16(24)9-27-15-7-4-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,28)
InChIKeyNDXUMWWPKQOGHF-UHFFFAOYSA-N
MW531.23 g/mol
LogP3.00
Rot. Bonds6

About 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4505578) has the molecular formula C18H17Br2N3O4S and a molecular weight of 531.23 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4505578
Molecular FormulaC18H17Br2N3O4S
Molecular Weight531.23 g/mol
Exact Mass528.93
IUPAC Name2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C18H17Br2N3O4S/c1-11-2-5-13(6-3-11)26-10-17(25)22-23-18(28)21-16(24)9-27-15-7-4-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,28)
InChIKeyNDXUMWWPKQOGHF-UHFFFAOYSA-N
XLogP3.00
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.23
LogP ≤ 53.00
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
2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
CID 4505568
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
CID 4927735
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 3313302
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4505578) is 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is NDXUMWWPKQOGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N3O4S/c1-11-2-5-13(6-3-11)26-10-17(25)22-23-18(28)21-16(24)9-27-15-7-4-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 531.23 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4505578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).