1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

C13H12N2O2S — CID 4143121

IUPAC1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1cc2ccccc2s1)N(O)C(N)=O
InChIInChI=1S/C13H12N2O2S/c1-9(15(17)13(14)16)6-7-11-8-10-4-2-3-5-12(10)18-11/h2-5,8-9,17H,1H3,(H2,14,16)
InChIKeyPPJZCMLEPFBYLK-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.41
Rot. Bonds1

About 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 4143121) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
PubChem CID4143121
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1cc2ccccc2s1)N(O)C(N)=O
InChIInChI=1S/C13H12N2O2S/c1-9(15(17)13(14)16)6-7-11-8-10-4-2-3-5-12(10)18-11/h2-5,8-9,17H,1H3,(H2,14,16)
InChIKeyPPJZCMLEPFBYLK-UHFFFAOYSA-N
XLogP2.41
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (CID 4143121) is 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is CC(C#Cc1cc2ccccc2s1)N(O)C(N)=O.
What is the InChIKey of 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is PPJZCMLEPFBYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9(15(17)13(14)16)6-7-11-8-10-4-2-3-5-12(10)18-11/h2-5,8-9,17H,1H3,(H2,14,16).
What are the key properties of 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 260.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzothiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 4143121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).