1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea

C13H14N2O2S — CID 18646422

IUPAC1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)C[C@@H]1C[C@H]1c1cc2ccccc2s1
InChIInChI=1S/C13H14N2O2S/c14-13(16)15(17)7-9-5-10(9)12-6-8-3-1-2-4-11(8)18-12/h1-4,6,9-10,17H,5,7H2,(H2,14,16)/t9-,10+/m0/s1
InChIKeyQKZNZOYZHBESMK-VHSXEESVSA-N
MW262.33 g/mol
LogP2.77
Rot. Bonds3

About 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea

1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea (PubChem CID 18646422) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea
PubChem CID18646422
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)C[C@@H]1C[C@H]1c1cc2ccccc2s1
InChIInChI=1S/C13H14N2O2S/c14-13(16)15(17)7-9-5-10(9)12-6-8-3-1-2-4-11(8)18-12/h1-4,6,9-10,17H,5,7H2,(H2,14,16)/t9-,10+/m0/s1
InChIKeyQKZNZOYZHBESMK-VHSXEESVSA-N
XLogP2.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.77
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-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea (CID 18646422) is 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea is NC(=O)N(O)C[C@@H]1C[C@H]1c1cc2ccccc2s1.
What is the InChIKey of 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea?
The InChIKey is QKZNZOYZHBESMK-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-13(16)15(17)7-9-5-10(9)12-6-8-3-1-2-4-11(8)18-12/h1-4,6,9-10,17H,5,7H2,(H2,14,16)/t9-,10+/m0/s1.
What are the key properties of 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea?
1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea has a molecular weight of 262.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R)-2-(1-benzothiophen-2-yl)cyclopropyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 18646422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).