N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide

C17H14Br2IN3O3S — CID 3466886

IUPACN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1I
InChIInChI=1S/C17H14Br2IN3O3S/c1-9-2-3-10(6-13(9)20)16(25)21-17(27)23-22-15(24)8-26-14-5-4-11(18)7-12(14)19/h2-7H,8H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyRZYBEWXPIXEFDW-UHFFFAOYSA-N
MW627.10 g/mol
LogP3.84
Rot. Bonds4

About N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 3466886) has the molecular formula C17H14Br2IN3O3S and a molecular weight of 627.10 g/mol. Its IUPAC name is N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID3466886
Molecular FormulaC17H14Br2IN3O3S
Molecular Weight627.10 g/mol
Exact Mass624.82
IUPAC NameN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1I
InChIInChI=1S/C17H14Br2IN3O3S/c1-9-2-3-10(6-13(9)20)16(25)21-17(27)23-22-15(24)8-26-14-5-4-11(18)7-12(14)19/h2-7H,8H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyRZYBEWXPIXEFDW-UHFFFAOYSA-N
XLogP3.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.10
LogP ≤ 53.84
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]-3-iodo-4-methylbenzohydrazide
CID 3412402
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
CID 4927735
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide (CID 3466886) is N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Br)cc1I.
What is the InChIKey of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is RZYBEWXPIXEFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2IN3O3S/c1-9-2-3-10(6-13(9)20)16(25)21-17(27)23-22-15(24)8-26-14-5-4-11(18)7-12(14)19/h2-7H,8H2,1H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 627.10 g/mol, XLogP of 3.84, 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]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 3466886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).