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

C16H16BrFN2S — CID 133215276

IUPAC1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H16BrFN2S/c1-10-3-5-12(6-4-10)11(2)19-16(21)20-15-8-7-13(17)9-14(15)18/h3-9,11H,1-2H3,(H2,19,20,21)
InChIKeyNOUDDEYLFILXTQ-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.94
Rot. Bonds3

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

1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea (PubChem CID 133215276) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
PubChem CID133215276
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H16BrFN2S/c1-10-3-5-12(6-4-10)11(2)19-16(21)20-15-8-7-13(17)9-14(15)18/h3-9,11H,1-2H3,(H2,19,20,21)
InChIKeyNOUDDEYLFILXTQ-UHFFFAOYSA-N
XLogP4.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.94
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-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
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
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660810
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393
1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341
1-(4-bromo-2-chlorophenyl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 17300793

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea (CID 133215276) is 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea is Cc1ccc(C(C)NC(=S)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea?
The InChIKey is NOUDDEYLFILXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-10-3-5-12(6-4-10)11(2)19-16(21)20-15-8-7-13(17)9-14(15)18/h3-9,11H,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea has a molecular weight of 367.29 g/mol, XLogP of 4.94, 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-[1-(4-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 133215276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).