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

C15H11Br2FN2OS — CID 19679834

IUPAC1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1
InChIInChI=1S/C15H11Br2FN2OS/c1-8(21)9-2-4-11(5-3-9)19-15(22)20-14-12(17)6-10(16)7-13(14)18/h2-7H,1H3,(H2,19,20,22)
InChIKeyDLPXWEZUSXHPRN-UHFFFAOYSA-N
MW446.14 g/mol
LogP5.36
Rot. Bonds3

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

1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea (PubChem CID 19679834) has the molecular formula C15H11Br2FN2OS and a molecular weight of 446.14 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
PubChem CID19679834
Molecular FormulaC15H11Br2FN2OS
Molecular Weight446.14 g/mol
Exact Mass443.89
IUPAC Name1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1
InChIInChI=1S/C15H11Br2FN2OS/c1-8(21)9-2-4-11(5-3-9)19-15(22)20-14-12(17)6-10(16)7-13(14)18/h2-7H,1H3,(H2,19,20,22)
InChIKeyDLPXWEZUSXHPRN-UHFFFAOYSA-N
XLogP5.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.14
LogP ≤ 55.36
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-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea
CID 19679840
1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19679831
1-phenyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507220
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679820
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
N-(4-acetylphenyl)-3-bromo-5-methylbenzamide
CID 104851617
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 2406863

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea (CID 19679834) is 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea is CC(=O)c1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The InChIKey is DLPXWEZUSXHPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FN2OS/c1-8(21)9-2-4-11(5-3-9)19-15(22)20-14-12(17)6-10(16)7-13(14)18/h2-7H,1H3,(H2,19,20,22).
What are the key properties of 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea has a molecular weight of 446.14 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea is sourced from PubChem (CID 19679834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).