1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea

C13H9BrF2N2S — CID 683119

IUPAC1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C13H9BrF2N2S/c14-8-1-4-10(5-2-8)17-13(19)18-12-6-3-9(15)7-11(12)16/h1-7H,(H2,17,18,19)
InChIKeyNVJGYQWFOMRRPT-UHFFFAOYSA-N
MW343.20 g/mol
LogP4.54
Rot. Bonds2

About 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea

1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea (PubChem CID 683119) has the molecular formula C13H9BrF2N2S and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
PubChem CID683119
Molecular FormulaC13H9BrF2N2S
Molecular Weight343.20 g/mol
Exact Mass341.96
IUPAC Name1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C13H9BrF2N2S/c14-8-1-4-10(5-2-8)17-13(19)18-12-6-3-9(15)7-11(12)16/h1-7H,(H2,17,18,19)
InChIKeyNVJGYQWFOMRRPT-UHFFFAOYSA-N
XLogP4.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 54.54
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-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649158
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
CID 17298800
1-(2,4-difluorophenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237672
1-(2,4-difluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 19648747
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 46924188
1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea
CID 1241524
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678005
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea (CID 683119) is 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea?
The InChIKey is NVJGYQWFOMRRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2S/c14-8-1-4-10(5-2-8)17-13(19)18-12-6-3-9(15)7-11(12)16/h1-7H,(H2,17,18,19).
What are the key properties of 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea?
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea has a molecular weight of 343.20 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 683119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).