1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

C17H18BrFN2S — CID 100662341

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H18BrFN2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-9-14(18)11-15(16)19/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyCTRFPNKKHYKXII-GFCCVEGCSA-N
MW381.31 g/mol
LogP4.90
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (PubChem CID 100662341) has the molecular formula C17H18BrFN2S and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
PubChem CID100662341
Molecular FormulaC17H18BrFN2S
Molecular Weight381.31 g/mol
Exact Mass380.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H18BrFN2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-9-14(18)11-15(16)19/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyCTRFPNKKHYKXII-GFCCVEGCSA-N
XLogP4.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.90
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-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660810
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
(2S)-N-(4-bromo-2-fluorophenyl)-2-(3-phenylpropylsulfanyl)propanamide
CID 52505644
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (CID 100662341) is 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is C[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The InChIKey is CTRFPNKKHYKXII-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18BrFN2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-9-14(18)11-15(16)19/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)/t12-/m1/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea has a molecular weight of 381.31 g/mol, XLogP of 4.90, 5 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-[(2R)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 100662341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).