1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea

C17H18BrClN2O2S — CID 100580130

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(OC[C@H](C)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H18BrClN2O2S/c1-11(10-23-14-6-4-13(22-2)5-7-14)20-17(24)21-12-3-8-15(18)16(19)9-12/h3-9,11H,10H2,1-2H3,(H2,20,21,24)/t11-/m0/s1
InChIKeyUUGKEAZHQBOFHI-NSHDSACASA-N
MW429.77 g/mol
LogP4.86
Rot. Bonds6

About 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea (PubChem CID 100580130) has the molecular formula C17H18BrClN2O2S and a molecular weight of 429.77 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
PubChem CID100580130
Molecular FormulaC17H18BrClN2O2S
Molecular Weight429.77 g/mol
Exact Mass428.00
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(OC[C@H](C)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H18BrClN2O2S/c1-11(10-23-14-6-4-13(22-2)5-7-14)20-17(24)21-12-3-8-15(18)16(19)9-12/h3-9,11H,10H2,1-2H3,(H2,20,21,24)/t11-/m0/s1
InChIKeyUUGKEAZHQBOFHI-NSHDSACASA-N
XLogP4.86
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.77
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea (CID 100580130) is 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea is COc1ccc(OC[C@H](C)NC(=S)Nc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The InChIKey is UUGKEAZHQBOFHI-NSHDSACASA-N. The full InChI is InChI=1S/C17H18BrClN2O2S/c1-11(10-23-14-6-4-13(22-2)5-7-14)20-17(24)21-12-3-8-15(18)16(19)9-12/h3-9,11H,10H2,1-2H3,(H2,20,21,24)/t11-/m0/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea has a molecular weight of 429.77 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100580130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).