1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea

C15H11BrClF2N3O2S — CID 2208797

IUPAC1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea
SMILESO=C(COc1ccc(Br)cc1Cl)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H11BrClF2N3O2S/c16-8-1-4-13(10(17)5-8)24-7-14(23)21-22-15(25)20-12-3-2-9(18)6-11(12)19/h1-6H,7H2,(H,21,23)(H2,20,22,25)
InChIKeySZJDAMBNKXKTAN-UHFFFAOYSA-N
MW450.69 g/mol
LogP3.78
Rot. Bonds4

About 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea

1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2208797) has the molecular formula C15H11BrClF2N3O2S and a molecular weight of 450.69 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea
PubChem CID2208797
Molecular FormulaC15H11BrClF2N3O2S
Molecular Weight450.69 g/mol
Exact Mass448.94
IUPAC Name1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea
SMILESO=C(COc1ccc(Br)cc1Cl)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H11BrClF2N3O2S/c16-8-1-4-13(10(17)5-8)24-7-14(23)21-22-15(25)20-12-3-2-9(18)6-11(12)19/h1-6H,7H2,(H,21,23)(H2,20,22,25)
InChIKeySZJDAMBNKXKTAN-UHFFFAOYSA-N
XLogP3.78
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 53.78
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-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 3365573
2-(2,4-dibromophenoxy)-N-(2,4-difluorophenyl)acetamide
CID 2632796
2-(4-bromo-2-fluorophenoxy)-N-(2,4-difluorophenyl)acetamide
CID 2523027
2-(4-bromo-2-chlorophenoxy)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 5013304
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(2-bromo-4-chlorophenoxy)-N-(4-bromo-2-fluorophenyl)acetamide
CID 30795617
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 16528162
2-(4-bromo-2-chlorophenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4633037
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea (CID 2208797) is 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea is O=C(COc1ccc(Br)cc1Cl)NNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is SZJDAMBNKXKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF2N3O2S/c16-8-1-4-13(10(17)5-8)24-7-14(23)21-22-15(25)20-12-3-2-9(18)6-11(12)19/h1-6H,7H2,(H,21,23)(H2,20,22,25).
What are the key properties of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea?
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 450.69 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2208797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).