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

C15H20N2O2S — CID 10780002

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C15H20N2O2S/c1-3-4-9-16-15(18)17(19)11(2)14-10-12-7-5-6-8-13(12)20-14/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,16,18)
InChIKeyDIKUZHBWLHPFRD-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.16
Rot. Bonds5

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

1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea (PubChem CID 10780002) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea
PubChem CID10780002
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C15H20N2O2S/c1-3-4-9-16-15(18)17(19)11(2)14-10-12-7-5-6-8-13(12)20-14/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,16,18)
InChIKeyDIKUZHBWLHPFRD-UHFFFAOYSA-N
XLogP4.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-1-hydroxyurea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea (CID 10780002) is 1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea is CCCCNC(=O)N(O)C(C)c1cc2ccccc2s1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea?
The InChIKey is DIKUZHBWLHPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-4-9-16-15(18)17(19)11(2)14-10-12-7-5-6-8-13(12)20-14/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,16,18).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea?
1-[1-(1-benzothiophen-2-yl)ethyl]-3-butyl-1-hydroxyurea has a molecular weight of 292.40 g/mol, XLogP of 4.16, 5 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-butyl-1-hydroxyurea is sourced from PubChem (CID 10780002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).