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

C14H17Br2N3O3S — CID 4927735

IUPACN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C14H17Br2N3O3S/c1-14(2,3)12(21)17-13(23)19-18-11(20)7-22-10-5-4-8(15)6-9(10)16/h4-6H,7H2,1-3H3,(H,18,20)(H2,17,19,21,23)
InChIKeyPDLWCBCNWKUEQK-UHFFFAOYSA-N
MW467.18 g/mol
LogP2.66
Rot. Bonds3

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

N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 4927735) has the molecular formula C14H17Br2N3O3S and a molecular weight of 467.18 g/mol. Its IUPAC name is N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID4927735
Molecular FormulaC14H17Br2N3O3S
Molecular Weight467.18 g/mol
Exact Mass464.94
IUPAC NameN-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C14H17Br2N3O3S/c1-14(2,3)12(21)17-13(23)19-18-11(20)7-22-10-5-4-8(15)6-9(10)16/h4-6H,7H2,1-3H3,(H,18,20)(H2,17,19,21,23)
InChIKeyPDLWCBCNWKUEQK-UHFFFAOYSA-N
XLogP2.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.18
LogP ≤ 52.66
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

1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea
CID 26286565
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
CID 4505568
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-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4505447

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide (CID 4927735) is N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br.
What is the InChIKey of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is PDLWCBCNWKUEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3O3S/c1-14(2,3)12(21)17-13(23)19-18-11(20)7-22-10-5-4-8(15)6-9(10)16/h4-6H,7H2,1-3H3,(H,18,20)(H2,17,19,21,23).
What are the key properties of N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide?
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 467.18 g/mol, XLogP of 2.66, 3 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 4927735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).