(2-bromo-1-benzothiophen-3-yl)methylurea

C10H9BrN2OS — CID 171975899

IUPAC(2-bromo-1-benzothiophen-3-yl)methylurea
SMILESNC(=O)NCc1c(Br)sc2ccccc12
InChIInChI=1S/C10H9BrN2OS/c11-9-7(5-13-10(12)14)6-3-1-2-4-8(6)15-9/h1-4H,5H2,(H3,12,13,14)
InChIKeyIHEWAOPREZYHBD-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.83
Rot. Bonds2

About (2-bromo-1-benzothiophen-3-yl)methylurea

(2-bromo-1-benzothiophen-3-yl)methylurea (PubChem CID 171975899) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is (2-bromo-1-benzothiophen-3-yl)methylurea.

Molecular Properties

Compound Name(2-bromo-1-benzothiophen-3-yl)methylurea
PubChem CID171975899
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name(2-bromo-1-benzothiophen-3-yl)methylurea
SMILESNC(=O)NCc1c(Br)sc2ccccc12
InChIInChI=1S/C10H9BrN2OS/c11-9-7(5-13-10(12)14)6-3-1-2-4-8(6)15-9/h1-4H,5H2,(H3,12,13,14)
InChIKeyIHEWAOPREZYHBD-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-methylurea
CID 9878198
N''-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N-methylurea
CID 10562635
N-dehydroxyzileuton
CID 10104880
Urea, ((5-bromobenzo(b)thien-2-yl)methyl)-
CID 212005
Urea, (benzo(b)thien-3-ylmethyl)-
CID 212001
1-(1-Benzothiophen-2-ylmethyl)-1-hydroxyurea
CID 9920887
Urea, (2-(benzo(b)thien-3-yl)ethyl)-
CID 212003
Urea, (2-(5-bromobenzo(b)thien-2-yl)ethyl)-
CID 212007
[(1S)-1-(1-benzothiophen-2-yl)ethyl]urea
CID 124389532
1-[2-(1-Benzothiophen-3-yl)ethyl]-3-methylurea
CID 72026879
N-[(3-methyl-1-benzothiophen-2-yl)methyl]acetamide
CID 134965544
1-[(5-Bromothiophen-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea
CID 27535045

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1-benzothiophen-3-yl)methylurea?
The IUPAC name of (2-bromo-1-benzothiophen-3-yl)methylurea (CID 171975899) is (2-bromo-1-benzothiophen-3-yl)methylurea.
What is the SMILES notation for (2-bromo-1-benzothiophen-3-yl)methylurea?
The canonical SMILES for (2-bromo-1-benzothiophen-3-yl)methylurea is NC(=O)NCc1c(Br)sc2ccccc12.
What is the InChIKey of (2-bromo-1-benzothiophen-3-yl)methylurea?
The InChIKey is IHEWAOPREZYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c11-9-7(5-13-10(12)14)6-3-1-2-4-8(6)15-9/h1-4H,5H2,(H3,12,13,14).
What are the key properties of (2-bromo-1-benzothiophen-3-yl)methylurea?
(2-bromo-1-benzothiophen-3-yl)methylurea has a molecular weight of 285.17 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1-benzothiophen-3-yl)methylurea is sourced from PubChem (CID 171975899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).