1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea

C13H8BrF3N2S — CID 53488914

IUPAC1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H8BrF3N2S/c14-7-1-2-12(11(17)3-7)19-13(20)18-10-5-8(15)4-9(16)6-10/h1-6H,(H2,18,19,20)
InChIKeyMOMPVSSEBNAEEA-UHFFFAOYSA-N
MW361.19 g/mol
LogP4.68
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea (PubChem CID 53488914) has the molecular formula C13H8BrF3N2S and a molecular weight of 361.19 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
PubChem CID53488914
Molecular FormulaC13H8BrF3N2S
Molecular Weight361.19 g/mol
Exact Mass359.95
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H8BrF3N2S/c14-7-1-2-12(11(17)3-7)19-13(20)18-10-5-8(15)4-9(16)6-10/h1-6H,(H2,18,19,20)
InChIKeyMOMPVSSEBNAEEA-UHFFFAOYSA-N
XLogP4.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.68
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-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 46924188
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800340
1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488911
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100769588

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea (CID 53488914) is 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea is Fc1cc(F)cc(NC(=S)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
The InChIKey is MOMPVSSEBNAEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2S/c14-7-1-2-12(11(17)3-7)19-13(20)18-10-5-8(15)4-9(16)6-10/h1-6H,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea has a molecular weight of 361.19 g/mol, XLogP of 4.68, 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-fluorophenyl)-3-(3,5-difluorophenyl)thiourea is sourced from PubChem (CID 53488914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).