1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C12H16BrF3N2O2S — CID 78880341

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)NCCc1ccc(Br)s1
InChIInChI=1S/C12H16BrF3N2O2S/c13-10-3-2-9(21-10)4-6-18-11(19)17-5-1-7-20-8-12(14,15)16/h2-3H,1,4-8H2,(H2,17,18,19)
InChIKeyBNGNRXNDQRGRFU-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 78880341) has the molecular formula C12H16BrF3N2O2S and a molecular weight of 389.24 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID78880341
Molecular FormulaC12H16BrF3N2O2S
Molecular Weight389.24 g/mol
Exact Mass388.01
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)NCCc1ccc(Br)s1
InChIInChI=1S/C12H16BrF3N2O2S/c13-10-3-2-9(21-10)4-6-18-11(19)17-5-1-7-20-8-12(14,15)16/h2-3H,1,4-8H2,(H2,17,18,19)
InChIKeyBNGNRXNDQRGRFU-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea 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

3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106040447
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea
CID 97227549
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-hydroxycyclohexyl)urea
CID 110933217
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 30696855
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
2-(5-bromothiophen-2-yl)-N-(3-methoxypropyl)acetamide
CID 110767727
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999960
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106040584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 78880341) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is O=C(NCCCOCC(F)(F)F)NCCc1ccc(Br)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is BNGNRXNDQRGRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O2S/c13-10-3-2-9(21-10)4-6-18-11(19)17-5-1-7-20-8-12(14,15)16/h2-3H,1,4-8H2,(H2,17,18,19).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea has a molecular weight of 389.24 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 78880341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).