3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea

C15H20N2O2S — CID 116658760

IUPAC3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
SMILESCN(Cc1csc(C#CCCO)c1)C(=O)NC1CCC1
InChIInChI=1S/C15H20N2O2S/c1-17(15(19)16-13-5-4-6-13)10-12-9-14(20-11-12)7-2-3-8-18/h9,11,13,18H,3-6,8,10H2,1H3,(H,16,19)
InChIKeyPJCBLUNKKQCISG-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.18
Rot. Bonds4

About 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea

3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea (PubChem CID 116658760) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
PubChem CID116658760
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
SMILESCN(Cc1csc(C#CCCO)c1)C(=O)NC1CCC1
InChIInChI=1S/C15H20N2O2S/c1-17(15(19)16-13-5-4-6-13)10-12-9-14(20-11-12)7-2-3-8-18/h9,11,13,18H,3-6,8,10H2,1H3,(H,16,19)
InChIKeyPJCBLUNKKQCISG-UHFFFAOYSA-N
XLogP2.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 55108146
2-cyclopropyl-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylacetamide
CID 55032158
3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
CID 116658755
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
CID 79162956
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986526
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide
CID 81453270
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
CID 54986815
5-(4-hydroxybut-1-ynyl)-N-(4-methylcyclohexyl)thiophene-3-carboxamide
CID 79693917
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N,2,2-trimethylcyclopentane-1-carboxamide
CID 107181324
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
CID 79696062
4-[[cyclopropylsulfamoyl(methyl)amino]methyl]-2-(3-hydroxyprop-1-ynyl)thiophene
CID 114811885
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-2-methoxy-N-methylpropanamide
CID 113374799

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
The IUPAC name of 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea (CID 116658760) is 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
The canonical SMILES for 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea is CN(Cc1csc(C#CCCO)c1)C(=O)NC1CCC1.
What is the InChIKey of 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
The InChIKey is PJCBLUNKKQCISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-17(15(19)16-13-5-4-6-13)10-12-9-14(20-11-12)7-2-3-8-18/h9,11,13,18H,3-6,8,10H2,1H3,(H,16,19).
What are the key properties of 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea has a molecular weight of 292.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 116658760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).