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

C16H12Br2IN3O3S — CID 3528834

IUPACN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C16H12Br2IN3O3S/c17-9-5-6-13(11(18)7-9)25-8-14(23)21-22-16(26)20-15(24)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,21,23)(H2,20,22,24,26)
InChIKeyZVSXGGCDHQABOS-UHFFFAOYSA-N
MW613.07 g/mol
LogP3.53
Rot. Bonds4

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

N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide (PubChem CID 3528834) has the molecular formula C16H12Br2IN3O3S and a molecular weight of 613.07 g/mol. Its IUPAC name is N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
PubChem CID3528834
Molecular FormulaC16H12Br2IN3O3S
Molecular Weight613.07 g/mol
Exact Mass610.80
IUPAC NameN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C16H12Br2IN3O3S/c17-9-5-6-13(11(18)7-9)25-8-14(23)21-22-16(26)20-15(24)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,21,23)(H2,20,22,24,26)
InChIKeyZVSXGGCDHQABOS-UHFFFAOYSA-N
XLogP3.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.07
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-2-iodobenzohydrazide
CID 4960754
2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
CID 4505568
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
CID 4927735
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3374060
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide (CID 3528834) is N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide is O=C(COc1ccc(Br)cc1Br)NNC(=S)NC(=O)c1ccccc1I.
What is the InChIKey of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
The InChIKey is ZVSXGGCDHQABOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2IN3O3S/c17-9-5-6-13(11(18)7-9)25-8-14(23)21-22-16(26)20-15(24)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide has a molecular weight of 613.07 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3528834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).