1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

C19H22BrFN2S — CID 133218202

IUPAC1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc(C(NC(=S)Nc2ccc(Br)cc2F)C(C)C)c(C)c1
InChIInChI=1S/C19H22BrFN2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)23-19(24)22-17-8-6-14(20)10-16(17)21/h5-11,18H,1-4H3,(H2,22,23,24)
InChIKeyTUBXEXYYMLPAQS-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.89
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (PubChem CID 133218202) has the molecular formula C19H22BrFN2S and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
PubChem CID133218202
Molecular FormulaC19H22BrFN2S
Molecular Weight409.37 g/mol
Exact Mass408.07
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc(C(NC(=S)Nc2ccc(Br)cc2F)C(C)C)c(C)c1
InChIInChI=1S/C19H22BrFN2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)23-19(24)22-17-8-6-14(20)10-16(17)21/h5-11,18H,1-4H3,(H2,22,23,24)
InChIKeyTUBXEXYYMLPAQS-UHFFFAOYSA-N
XLogP5.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.89
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-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746759
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (CID 133218202) is 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is Cc1ccc(C(NC(=S)Nc2ccc(Br)cc2F)C(C)C)c(C)c1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The InChIKey is TUBXEXYYMLPAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)23-19(24)22-17-8-6-14(20)10-16(17)21/h5-11,18H,1-4H3,(H2,22,23,24).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea has a molecular weight of 409.37 g/mol, XLogP of 5.89, 4 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-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is sourced from PubChem (CID 133218202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).