1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea

C7H9BrN2O2S — CID 19780478

IUPAC1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)Cc1ccc(Br)s1
InChIInChI=1S/C7H9BrN2O2S/c1-9-7(11)10(12)4-5-2-3-6(8)13-5/h2-3,12H,4H2,1H3,(H,9,11)
InChIKeyRYUNLWWSBFZUDY-UHFFFAOYSA-N
MW265.13 g/mol
LogP2.04
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea

1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea (PubChem CID 19780478) has the molecular formula C7H9BrN2O2S and a molecular weight of 265.13 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea
PubChem CID19780478
Molecular FormulaC7H9BrN2O2S
Molecular Weight265.13 g/mol
Exact Mass263.96
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)Cc1ccc(Br)s1
InChIInChI=1S/C7H9BrN2O2S/c1-9-7(11)10(12)4-5-2-3-6(8)13-5/h2-3,12H,4H2,1H3,(H,9,11)
InChIKeyRYUNLWWSBFZUDY-UHFFFAOYSA-N
XLogP2.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea (CID 19780478) is 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea is CNC(=O)N(O)Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea?
The InChIKey is RYUNLWWSBFZUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S/c1-9-7(11)10(12)4-5-2-3-6(8)13-5/h2-3,12H,4H2,1H3,(H,9,11).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea?
1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea has a molecular weight of 265.13 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 19780478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).