1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea

C13H17Br2N3O2S — CID 26286565

IUPAC1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C13H17Br2N3O2S/c1-13(2,3)16-12(21)18-17-11(19)7-20-10-5-4-8(14)6-9(10)15/h4-6H,7H2,1-3H3,(H,17,19)(H2,16,18,21)
InChIKeyLJZBMJCXWYYKJM-UHFFFAOYSA-N
MW439.17 g/mol
LogP2.88
Rot. Bonds3

About 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea

1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea (PubChem CID 26286565) has the molecular formula C13H17Br2N3O2S and a molecular weight of 439.17 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea
PubChem CID26286565
Molecular FormulaC13H17Br2N3O2S
Molecular Weight439.17 g/mol
Exact Mass436.94
IUPAC Name1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C13H17Br2N3O2S/c1-13(2,3)16-12(21)18-17-11(19)7-20-10-5-4-8(14)6-9(10)15/h4-6H,7H2,1-3H3,(H,17,19)(H2,16,18,21)
InChIKeyLJZBMJCXWYYKJM-UHFFFAOYSA-N
XLogP2.88
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[[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
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
N-tert-butyl-2-[[2-(2,4-dibromophenoxy)acetyl]amino]benzamide
CID 4936441
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
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-methoxyacetamide
CID 33099382
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834
2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
CID 4505568
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 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea (CID 26286565) is 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)COc1ccc(Br)cc1Br.
What is the InChIKey of 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea?
The InChIKey is LJZBMJCXWYYKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O2S/c1-13(2,3)16-12(21)18-17-11(19)7-20-10-5-4-8(14)6-9(10)15/h4-6H,7H2,1-3H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea?
1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea has a molecular weight of 439.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 26286565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).