1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea

C17H18BrFN2S — CID 100670401

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H18BrFN2S/c1-10-4-5-11(2)14(8-10)12(3)20-17(22)21-16-7-6-13(18)9-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyIYKLIMBCCXIQRF-GFCCVEGCSA-N
MW381.31 g/mol
LogP5.25
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea (PubChem CID 100670401) has the molecular formula C17H18BrFN2S and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
PubChem CID100670401
Molecular FormulaC17H18BrFN2S
Molecular Weight381.31 g/mol
Exact Mass380.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H18BrFN2S/c1-10-4-5-11(2)14(8-10)12(3)20-17(22)21-16-7-6-13(18)9-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyIYKLIMBCCXIQRF-GFCCVEGCSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.31
LogP ≤ 55.25
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-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660810
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17298995
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 2207743
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183
1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea (CID 100670401) is 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea is Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The InChIKey is IYKLIMBCCXIQRF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18BrFN2S/c1-10-4-5-11(2)14(8-10)12(3)20-17(22)21-16-7-6-13(18)9-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)/t12-/m1/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea has a molecular weight of 381.31 g/mol, XLogP of 5.25, 3 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-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 100670401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).