1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea

C13H12N2O2S2 — CID 19422262

IUPAC1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea
SMILESCC(C#Cc1ccc(-c2cccs2)s1)N(O)C(N)=O
InChIInChI=1S/C13H12N2O2S2/c1-9(15(17)13(14)16)4-5-10-6-7-12(19-10)11-3-2-8-18-11/h2-3,6-9,17H,1H3,(H2,14,16)
InChIKeyKDORQOGBWBKCDX-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.99
Rot. Bonds2

About 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea

1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea (PubChem CID 19422262) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea
PubChem CID19422262
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Name1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea
SMILESCC(C#Cc1ccc(-c2cccs2)s1)N(O)C(N)=O
InChIInChI=1S/C13H12N2O2S2/c1-9(15(17)13(14)16)4-5-10-6-7-12(19-10)11-3-2-8-18-11/h2-3,6-9,17H,1H3,(H2,14,16)
InChIKeyKDORQOGBWBKCDX-UHFFFAOYSA-N
XLogP2.99
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea?
The IUPAC name of 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea (CID 19422262) is 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea.
What is the SMILES notation for 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea?
The canonical SMILES for 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea is CC(C#Cc1ccc(-c2cccs2)s1)N(O)C(N)=O.
What is the InChIKey of 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea?
The InChIKey is KDORQOGBWBKCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-9(15(17)13(14)16)4-5-10-6-7-12(19-10)11-3-2-8-18-11/h2-3,6-9,17H,1H3,(H2,14,16).
What are the key properties of 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea?
1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea has a molecular weight of 292.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-yl]urea is sourced from PubChem (CID 19422262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).