1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea

C13H18N2O2S — CID 79154642

IUPAC1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cc(C#CCCO)cs1
InChIInChI=1S/C13H18N2O2S/c1-14(2)13(17)15(3)9-12-8-11(10-18-12)6-4-5-7-16/h8,10,16H,5,7,9H2,1-3H3
InChIKeyGATDVHRKWLIFOU-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.60
Rot. Bonds3

About 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea

1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea (PubChem CID 79154642) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
PubChem CID79154642
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cc(C#CCCO)cs1
InChIInChI=1S/C13H18N2O2S/c1-14(2)13(17)15(3)9-12-8-11(10-18-12)6-4-5-7-16/h8,10,16H,5,7,9H2,1-3H3
InChIKeyGATDVHRKWLIFOU-UHFFFAOYSA-N
XLogP1.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea (CID 79154642) is 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)Cc1cc(C#CCCO)cs1.
What is the InChIKey of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea?
The InChIKey is GATDVHRKWLIFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14(2)13(17)15(3)9-12-8-11(10-18-12)6-4-5-7-16/h8,10,16H,5,7,9H2,1-3H3.
What are the key properties of 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea?
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea has a molecular weight of 266.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 79154642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).