1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

C15H20N2O2S — CID 10565595

IUPAC1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
SMILESCC(c1cc2cc(C(C)(C)C)ccc2s1)N(O)C(N)=O
InChIInChI=1S/C15H20N2O2S/c1-9(17(19)14(16)18)13-8-10-7-11(15(2,3)4)5-6-12(10)20-13/h5-9,19H,1-4H3,(H2,16,18)
InChIKeyBNUKMGSPKBBMRN-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.03
Rot. Bonds2

About 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea (PubChem CID 10565595) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
PubChem CID10565595
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
SMILESCC(c1cc2cc(C(C)(C)C)ccc2s1)N(O)C(N)=O
InChIInChI=1S/C15H20N2O2S/c1-9(17(19)14(16)18)13-8-10-7-11(15(2,3)4)5-6-12(10)20-13/h5-9,19H,1-4H3,(H2,16,18)
InChIKeyBNUKMGSPKBBMRN-UHFFFAOYSA-N
XLogP4.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.03
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-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
The IUPAC name of 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea (CID 10565595) is 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea is CC(c1cc2cc(C(C)(C)C)ccc2s1)N(O)C(N)=O.
What is the InChIKey of 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
The InChIKey is BNUKMGSPKBBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-9(17(19)14(16)18)13-8-10-7-11(15(2,3)4)5-6-12(10)20-13/h5-9,19H,1-4H3,(H2,16,18).
What are the key properties of 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?
1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea has a molecular weight of 292.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-tert-butyl-1-benzothiophen-2-yl)ethyl]-1-hydroxyurea is sourced from PubChem (CID 10565595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).