1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea

C18H18N2O2S — CID 10829998

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-13(17-11-15-9-5-6-10-16(15)23-17)20(22)18(21)19-12-14-7-3-2-4-8-14/h2-11,13,22H,12H2,1H3,(H,19,21)
InChIKeyOPKMOMLBGMFHNK-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.56
Rot. Bonds4

About 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea

1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea (PubChem CID 10829998) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea
PubChem CID10829998
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-13(17-11-15-9-5-6-10-16(15)23-17)20(22)18(21)19-12-14-7-3-2-4-8-14/h2-11,13,22H,12H2,1H3,(H,19,21)
InChIKeyOPKMOMLBGMFHNK-UHFFFAOYSA-N
XLogP4.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.56
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-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea (CID 10829998) is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea is CC(c1cc2ccccc2s1)N(O)C(=O)NCc1ccccc1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea?
The InChIKey is OPKMOMLBGMFHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13(17-11-15-9-5-6-10-16(15)23-17)20(22)18(21)19-12-14-7-3-2-4-8-14/h2-11,13,22H,12H2,1H3,(H,19,21).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea?
1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea has a molecular weight of 326.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-benzyl-1-hydroxyurea is sourced from PubChem (CID 10829998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).