1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea

C16H15BrN2OS2 — CID 112837876

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1ccc(Br)s1
InChIInChI=1S/C16H15BrN2OS2/c17-15-6-5-12(22-15)9-19-16(20)18-8-7-11-10-21-14-4-2-1-3-13(11)14/h1-6,10H,7-9H2,(H2,18,19,20)
InChIKeyXDHADKDOXIHCNQ-UHFFFAOYSA-N
MW395.35 g/mol
LogP4.77
Rot. Bonds5

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea (PubChem CID 112837876) has the molecular formula C16H15BrN2OS2 and a molecular weight of 395.35 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
PubChem CID112837876
Molecular FormulaC16H15BrN2OS2
Molecular Weight395.35 g/mol
Exact Mass393.98
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1ccc(Br)s1
InChIInChI=1S/C16H15BrN2OS2/c17-15-6-5-12(22-15)9-19-16(20)18-8-7-11-10-21-14-4-2-1-3-13(11)14/h1-6,10H,7-9H2,(H2,18,19,20)
InChIKeyXDHADKDOXIHCNQ-UHFFFAOYSA-N
XLogP4.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112834711
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
CID 87003268
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 87007320
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
1-[2-(1-benzothiophen-3-yl)ethyl]-3-cyclohexylurea
CID 112831578
2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide
CID 112831829
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86967080
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
CID 112836999

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea (CID 112837876) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea is O=C(NCCc1csc2ccccc12)NCc1ccc(Br)s1.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea?
The InChIKey is XDHADKDOXIHCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS2/c17-15-6-5-12(22-15)9-19-16(20)18-8-7-11-10-21-14-4-2-1-3-13(11)14/h1-6,10H,7-9H2,(H2,18,19,20).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea has a molecular weight of 395.35 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea is sourced from PubChem (CID 112837876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).