1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

C18H20BrFN2OS — CID 3852937

IUPAC1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C18H20BrFN2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-16-8-7-14(20)9-15(16)19/h4-9,13H,10H2,1-3H3,(H2,21,22,24)
InChIKeyHUFWQMJPARSVMJ-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.96
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 3852937) has the molecular formula C18H20BrFN2OS and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID3852937
Molecular FormulaC18H20BrFN2OS
Molecular Weight411.34 g/mol
Exact Mass410.05
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1cccc(C)c1OCC(C)NC(=S)Nc1ccc(F)cc1Br
InChIInChI=1S/C18H20BrFN2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-16-8-7-14(20)9-15(16)19/h4-9,13H,10H2,1-3H3,(H2,21,22,24)
InChIKeyHUFWQMJPARSVMJ-UHFFFAOYSA-N
XLogP4.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.96
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-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 4584883
1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3733761
1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3585682
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508
1-(2,4-dimethylphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 99643588
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
1-(2-ethoxyphenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706087
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924144
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (CID 3852937) is 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is Cc1cccc(C)c1OCC(C)NC(=S)Nc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is HUFWQMJPARSVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2OS/c1-11-5-4-6-12(2)17(11)23-10-13(3)21-18(24)22-16-8-7-14(20)9-15(16)19/h4-9,13H,10H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 411.34 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 3852937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).