1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

C13H18N2O2S — CID 19422241

IUPAC1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCCCCc1ccc(C#CC(C)N(O)C(N)=O)s1
InChIInChI=1S/C13H18N2O2S/c1-3-4-5-11-8-9-12(18-11)7-6-10(2)15(17)13(14)16/h8-10,17H,3-5H2,1-2H3,(H2,14,16)
InChIKeyPRKDBNPPVYFLKX-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.60
Rot. Bonds4

About 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 19422241) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
PubChem CID19422241
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCCCCc1ccc(C#CC(C)N(O)C(N)=O)s1
InChIInChI=1S/C13H18N2O2S/c1-3-4-5-11-8-9-12(18-11)7-6-10(2)15(17)13(14)16/h8-10,17H,3-5H2,1-2H3,(H2,14,16)
InChIKeyPRKDBNPPVYFLKX-UHFFFAOYSA-N
XLogP2.60
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.60
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-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (CID 19422241) is 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is CCCCc1ccc(C#CC(C)N(O)C(N)=O)s1.
What is the InChIKey of 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is PRKDBNPPVYFLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-4-5-11-8-9-12(18-11)7-6-10(2)15(17)13(14)16/h8-10,17H,3-5H2,1-2H3,(H2,14,16).
What are the key properties of 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 266.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 19422241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).