1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea

C15H13Br2FN2OS — CID 19679840

IUPAC1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1
InChIInChI=1S/C15H13Br2FN2OS/c1-2-21-11-5-3-10(4-6-11)19-15(22)20-14-12(17)7-9(16)8-13(14)18/h3-8H,2H2,1H3,(H2,19,20,22)
InChIKeyCBCSLMKPOXUKIZ-UHFFFAOYSA-N
MW448.16 g/mol
LogP5.56
Rot. Bonds4

About 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea

1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea (PubChem CID 19679840) has the molecular formula C15H13Br2FN2OS and a molecular weight of 448.16 g/mol. Its IUPAC name is 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea
PubChem CID19679840
Molecular FormulaC15H13Br2FN2OS
Molecular Weight448.16 g/mol
Exact Mass445.91
IUPAC Name1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1
InChIInChI=1S/C15H13Br2FN2OS/c1-2-21-11-5-3-10(4-6-11)19-15(22)20-14-12(17)7-9(16)8-13(14)18/h3-8H,2H2,1H3,(H2,19,20,22)
InChIKeyCBCSLMKPOXUKIZ-UHFFFAOYSA-N
XLogP5.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.16
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
CID 19679788
1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679834
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2210976
1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19679831
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984
1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea
CID 7942306
1-phenyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507220

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea (CID 19679840) is 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1.
What is the InChIKey of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea?
The InChIKey is CBCSLMKPOXUKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2FN2OS/c1-2-21-11-5-3-10(4-6-11)19-15(22)20-14-12(17)7-9(16)8-13(14)18/h3-8H,2H2,1H3,(H2,19,20,22).
What are the key properties of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea?
1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea has a molecular weight of 448.16 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 19679840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).