2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

C15H12Br2N4O3S — CID 4505447

IUPAC2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Br)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C15H12Br2N4O3S/c16-10-1-2-12(11(17)7-10)24-8-13(22)19-15(25)21-20-14(23)9-3-5-18-6-4-9/h1-7H,8H2,(H,20,23)(H2,19,21,22,25)
InChIKeyAHLANAVTZQGNPA-UHFFFAOYSA-N
MW488.16 g/mol
LogP2.32
Rot. Bonds4

About 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (PubChem CID 4505447) has the molecular formula C15H12Br2N4O3S and a molecular weight of 488.16 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
PubChem CID4505447
Molecular FormulaC15H12Br2N4O3S
Molecular Weight488.16 g/mol
Exact Mass485.90
IUPAC Name2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Br)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C15H12Br2N4O3S/c16-10-1-2-12(11(17)7-10)24-8-13(22)19-15(25)21-20-14(23)9-3-5-18-6-4-9/h1-7H,8H2,(H,20,23)(H2,19,21,22,25)
InChIKeyAHLANAVTZQGNPA-UHFFFAOYSA-N
XLogP2.32
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.16
LogP ≤ 52.32
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

N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4505741
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
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
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (CID 4505447) is 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is O=C(COc1ccc(Br)cc1Br)NC(=S)NNC(=O)c1ccncc1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The InChIKey is AHLANAVTZQGNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N4O3S/c16-10-1-2-12(11(17)7-10)24-8-13(22)19-15(25)21-20-14(23)9-3-5-18-6-4-9/h1-7H,8H2,(H,20,23)(H2,19,21,22,25).
What are the key properties of 2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide has a molecular weight of 488.16 g/mol, XLogP of 2.32, 4 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-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is sourced from PubChem (CID 4505447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).