1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

C18H20BrFN2S — CID 133218127

IUPAC1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C18H20BrFN2S/c1-11(2)17(14-7-5-4-6-12(14)3)22-18(23)21-16-9-8-13(19)10-15(16)20/h4-11,17H,1-3H3,(H2,21,22,23)
InChIKeyIWUPLCVQQOQHHO-UHFFFAOYSA-N
MW395.34 g/mol
LogP5.58
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (PubChem CID 133218127) has the molecular formula C18H20BrFN2S and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
PubChem CID133218127
Molecular FormulaC18H20BrFN2S
Molecular Weight395.34 g/mol
Exact Mass394.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C18H20BrFN2S/c1-11(2)17(14-7-5-4-6-12(14)3)22-18(23)21-16-9-8-13(19)10-15(16)20/h4-11,17H,1-3H3,(H2,21,22,23)
InChIKeyIWUPLCVQQOQHHO-UHFFFAOYSA-N
XLogP5.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.58
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-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746759
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660810

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (CID 133218127) is 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea is Cc1ccccc1C(NC(=S)Nc1ccc(Br)cc1F)C(C)C.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The InChIKey is IWUPLCVQQOQHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2S/c1-11(2)17(14-7-5-4-6-12(14)3)22-18(23)21-16-9-8-13(19)10-15(16)20/h4-11,17H,1-3H3,(H2,21,22,23).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea has a molecular weight of 395.34 g/mol, XLogP of 5.58, 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-[2-methyl-1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 133218127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).