2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

C18H16Br2ClN3O3S — CID 4937167

IUPAC2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16Br2ClN3O3S/c1-10-6-12(19)8-14(20)17(10)27-9-16(26)23-24-18(28)22-15(25)7-11-2-4-13(21)5-3-11/h2-6,8H,7,9H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyADIKUEAQCBVTIG-UHFFFAOYSA-N
MW549.67 g/mol
LogP3.82
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4937167) has the molecular formula C18H16Br2ClN3O3S and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4937167
Molecular FormulaC18H16Br2ClN3O3S
Molecular Weight549.67 g/mol
Exact Mass546.90
IUPAC Name2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16Br2ClN3O3S/c1-10-6-12(19)8-14(20)17(10)27-9-16(26)23-24-18(28)22-15(25)7-11-2-4-13(21)5-3-11/h2-6,8H,7,9H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyADIKUEAQCBVTIG-UHFFFAOYSA-N
XLogP3.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 4938237
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
2-(2,4-dibromo-6-methylphenoxy)-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 3382314
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502844
2-(4-chlorophenoxy)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]propanehydrazide
CID 4944212
2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937121
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3501549
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4937167) is 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is ADIKUEAQCBVTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2ClN3O3S/c1-10-6-12(19)8-14(20)17(10)27-9-16(26)23-24-18(28)22-15(25)7-11-2-4-13(21)5-3-11/h2-6,8H,7,9H2,1H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 549.67 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4937167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).