1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea

C17H18BrClN2OS — CID 100706550

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H18BrClN2OS/c1-11-5-3-4-6-16(11)22-10-12(2)20-17(23)21-13-7-8-14(18)15(19)9-13/h3-9,12H,10H2,1-2H3,(H2,20,21,23)/t12-/m1/s1
InChIKeyHKHRKEUKRQSCHG-GFCCVEGCSA-N
MW413.77 g/mol
LogP5.16
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea (PubChem CID 100706550) has the molecular formula C17H18BrClN2OS and a molecular weight of 413.77 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
PubChem CID100706550
Molecular FormulaC17H18BrClN2OS
Molecular Weight413.77 g/mol
Exact Mass412.00
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H18BrClN2OS/c1-11-5-3-4-6-16(11)22-10-12(2)20-17(23)21-13-7-8-14(18)15(19)9-13/h3-9,12H,10H2,1-2H3,(H2,20,21,23)/t12-/m1/s1
InChIKeyHKHRKEUKRQSCHG-GFCCVEGCSA-N
XLogP5.16
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.77
LogP ≤ 55.16
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-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706242
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 4584883

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea (CID 100706550) is 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea is Cc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The InChIKey is HKHRKEUKRQSCHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18BrClN2OS/c1-11-5-3-4-6-16(11)22-10-12(2)20-17(23)21-13-7-8-14(18)15(19)9-13/h3-9,12H,10H2,1-2H3,(H2,20,21,23)/t12-/m1/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea has a molecular weight of 413.77 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100706550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).