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

C13H7Br3ClFN2S — CID 19679836

IUPAC1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
SMILESFc1cc(Br)cc(Br)c1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H7Br3ClFN2S/c14-6-1-2-11(9(17)4-6)19-13(21)20-12-8(16)3-7(15)5-10(12)18/h1-5H,(H2,19,20,21)
InChIKeyOVNBBUAIQTWVTE-UHFFFAOYSA-N
MW517.44 g/mol
LogP6.58
Rot. Bonds2

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

1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea (PubChem CID 19679836) has the molecular formula C13H7Br3ClFN2S and a molecular weight of 517.44 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
PubChem CID19679836
Molecular FormulaC13H7Br3ClFN2S
Molecular Weight517.44 g/mol
Exact Mass513.76
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
SMILESFc1cc(Br)cc(Br)c1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H7Br3ClFN2S/c14-6-1-2-11(9(17)4-6)19-13(21)20-12-8(16)3-7(15)5-10(12)18/h1-5H,(H2,19,20,21)
InChIKeyOVNBBUAIQTWVTE-UHFFFAOYSA-N
XLogP6.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromo-2-chlorophenyl)-3-methylthiourea
CID 2240581
N'-(4-bromo-2-chlorophenyl)-N,N-dimethylthiourea
CID 2731288
1-(4-Bromo-3-chlorophenyl)-3-(4-fluorophenyl)thiourea
CID 1272105
1-(4-Bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea
CID 2804196
1-(4-Bromophenyl)-3-(3-chlorophenyl)thiourea
CID 976359
N-(2,4-dibromo-6-chlorophenyl)ethanethioamide
CID 85546063
1-(4-Bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 1285564
1-(4-Bromo-2-chlorophenyl)-3-(2-fluorophenyl)thiourea
CID 2101112
1-(2-Bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 5207325
1-(4-Bromo-2-chlorophenyl)-3-(2,4-difluorophenyl)thiourea
CID 17299782
1-(4-Bromo-2-chlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17299783
1-(4-Bromo-3-chlorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 17379433

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea (CID 19679836) is 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea is Fc1cc(Br)cc(Br)c1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The InChIKey is OVNBBUAIQTWVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3ClFN2S/c14-6-1-2-11(9(17)4-6)19-13(21)20-12-8(16)3-7(15)5-10(12)18/h1-5H,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea has a molecular weight of 517.44 g/mol, XLogP of 6.58, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea is sourced from PubChem (CID 19679836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).