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

C18H16Br2ClN3O4S — CID 4509663

IUPACN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H16Br2ClN3O4S/c1-10-6-11(19)7-14(20)17(10)28-8-15(25)22-18(29)24-23-16(26)9-27-13-4-2-12(21)3-5-13/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyFPGFTYLLOPIJJA-UHFFFAOYSA-N
MW565.67 g/mol
LogP3.65
Rot. Bonds6

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

N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (PubChem CID 4509663) has the molecular formula C18H16Br2ClN3O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
PubChem CID4509663
Molecular FormulaC18H16Br2ClN3O4S
Molecular Weight565.67 g/mol
Exact Mass562.89
IUPAC NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H16Br2ClN3O4S/c1-10-6-11(19)7-14(20)17(10)28-8-15(25)22-18(29)24-23-16(26)9-27-13-4-2-12(21)3-5-13/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyFPGFTYLLOPIJJA-UHFFFAOYSA-N
XLogP3.65
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.65
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-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
2-(2,4-dibromo-6-methylphenoxy)-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 3382314
2-(4-chlorophenoxy)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]propanehydrazide
CID 4944212
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
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
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3501549
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 4938237

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (CID 4509663) is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.
What is the SMILES notation for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The canonical SMILES for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The InChIKey is FPGFTYLLOPIJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2ClN3O4S/c1-10-6-11(19)7-14(20)17(10)28-8-15(25)22-18(29)24-23-16(26)9-27-13-4-2-12(21)3-5-13/h2-7H,8-9H2,1H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide has a molecular weight of 565.67 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is sourced from PubChem (CID 4509663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).