1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea

C12H12N2O2S — CID 14877851

IUPAC1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea
SMILESNC(=O)N(O)C/C=C/c1cc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c13-12(15)14(16)7-3-5-10-8-9-4-1-2-6-11(9)17-10/h1-6,8,16H,7H2,(H2,13,15)/b5-3+
InChIKeyZVDRITGCXHQQRH-HWKANZROSA-N
MW248.31 g/mol
LogP2.68
Rot. Bonds3

About 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea

1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea (PubChem CID 14877851) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea
PubChem CID14877851
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea
SMILESNC(=O)N(O)C/C=C/c1cc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c13-12(15)14(16)7-3-5-10-8-9-4-1-2-6-11(9)17-10/h1-6,8,16H,7H2,(H2,13,15)/b5-3+
InChIKeyZVDRITGCXHQQRH-HWKANZROSA-N
XLogP2.68
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.68
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-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea?
The IUPAC name of 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea (CID 14877851) is 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea.
What is the SMILES notation for 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea?
The canonical SMILES for 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea is NC(=O)N(O)C/C=C/c1cc2ccccc2s1.
What is the InChIKey of 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea?
The InChIKey is ZVDRITGCXHQQRH-HWKANZROSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-12(15)14(16)7-3-5-10-8-9-4-1-2-6-11(9)17-10/h1-6,8,16H,7H2,(H2,13,15)/b5-3+.
What are the key properties of 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea?
1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea has a molecular weight of 248.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(1-benzothiophen-2-yl)prop-2-enyl]-1-hydroxyurea is sourced from PubChem (CID 14877851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).