1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride

C11H13BrClF3N2OS — CID 173029098

IUPAC1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride
SMILESCl.O=C(NCCCSC(F)(F)F)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrF3N2OS.ClH/c12-8-2-4-9(5-3-8)17-10(18)16-6-1-7-19-11(13,14)15;/h2-5H,1,6-7H2,(H2,16,17,18);1H
InChIKeyWLLLWUYIMCYXNG-UHFFFAOYSA-N
MW393.66 g/mol
LogP4.64
Rot. Bonds5

About 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride

1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride (PubChem CID 173029098) has the molecular formula C11H13BrClF3N2OS and a molecular weight of 393.66 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride
PubChem CID173029098
Molecular FormulaC11H13BrClF3N2OS
Molecular Weight393.66 g/mol
Exact Mass391.96
IUPAC Name1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride
SMILESCl.O=C(NCCCSC(F)(F)F)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrF3N2OS.ClH/c12-8-2-4-9(5-3-8)17-10(18)16-6-1-7-19-11(13,14)15;/h2-5H,1,6-7H2,(H2,16,17,18);1H
InChIKeyWLLLWUYIMCYXNG-UHFFFAOYSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride 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

7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
N-[3-[(4-bromophenyl)carbamoylamino]propyl]formamide
CID 108869282
N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine
CID 75529857
[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
CID 59253799
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68923663
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68918542
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141
1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
CID 46831361
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride (CID 173029098) is 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride is Cl.O=C(NCCCSC(F)(F)F)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride?
The InChIKey is WLLLWUYIMCYXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2OS.ClH/c12-8-2-4-9(5-3-8)17-10(18)16-6-1-7-19-11(13,14)15;/h2-5H,1,6-7H2,(H2,16,17,18);1H.
What are the key properties of 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride?
1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride has a molecular weight of 393.66 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(trifluoromethylsulfanyl)propyl]urea;hydrochloride is sourced from PubChem (CID 173029098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).