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

C16H16BrFN2OS — CID 100643161

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H16BrFN2OS/c1-10(11-3-6-13(21-2)7-4-11)19-16(22)20-15-8-5-12(17)9-14(15)18/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyPFGQJBBVVLNVBT-SNVBAGLBSA-N
MW383.29 g/mol
LogP4.64
Rot. Bonds4

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

1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 100643161) has the molecular formula C16H16BrFN2OS and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
PubChem CID100643161
Molecular FormulaC16H16BrFN2OS
Molecular Weight383.29 g/mol
Exact Mass382.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@@H](C)NC(=S)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H16BrFN2OS/c1-10(11-3-6-13(21-2)7-4-11)19-16(22)20-15-8-5-12(17)9-14(15)18/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyPFGQJBBVVLNVBT-SNVBAGLBSA-N
XLogP4.64
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)ethyl]thiourea
CID 133215276
4-bromo-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43192619
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea
CID 17283761
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-butan-2-ylthiourea
CID 132783890
(1R)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 82963889
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-(2,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2957474

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea (CID 100643161) is 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is COc1ccc([C@@H](C)NC(=S)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is PFGQJBBVVLNVBT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16BrFN2OS/c1-10(11-3-6-13(21-2)7-4-11)19-16(22)20-15-8-5-12(17)9-14(15)18/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 383.29 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 100643161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).