1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea

C13H7BrClF3N2S — CID 19679715

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1cc(F)c(NC(=S)Nc2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H7BrClF3N2S/c14-8-3-6(16)4-11(18)12(8)20-13(21)19-7-1-2-10(17)9(15)5-7/h1-5H,(H2,19,20,21)
InChIKeyWKVUDYINVYUSEV-UHFFFAOYSA-N
MW395.63 g/mol
LogP5.33
Rot. Bonds2

About 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea

1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 19679715) has the molecular formula C13H7BrClF3N2S and a molecular weight of 395.63 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID19679715
Molecular FormulaC13H7BrClF3N2S
Molecular Weight395.63 g/mol
Exact Mass393.92
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1cc(F)c(NC(=S)Nc2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H7BrClF3N2S/c14-8-3-6(16)4-11(18)12(8)20-13(21)19-7-1-2-10(17)9(15)5-7/h1-5H,(H2,19,20,21)
InChIKeyWKVUDYINVYUSEV-UHFFFAOYSA-N
XLogP5.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea (CID 19679715) is 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea is Fc1cc(F)c(NC(=S)Nc2ccc(F)c(Cl)c2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is WKVUDYINVYUSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N2S/c14-8-3-6(16)4-11(18)12(8)20-13(21)19-7-1-2-10(17)9(15)5-7/h1-5H,(H2,19,20,21).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea?
1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 395.63 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 19679715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).