3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea

C13H16N2O2S — CID 55108146

IUPAC3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
SMILESCN(Cc1csc(C#CCO)c1)C(=O)NC1CC1
InChIInChI=1S/C13H16N2O2S/c1-15(13(17)14-11-4-5-11)8-10-7-12(18-9-10)3-2-6-16/h7,9,11,16H,4-6,8H2,1H3,(H,14,17)
InChIKeyLMTGXVGABGTFSI-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.40
Rot. Bonds3

About 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea

3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea (PubChem CID 55108146) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
PubChem CID55108146
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
SMILESCN(Cc1csc(C#CCO)c1)C(=O)NC1CC1
InChIInChI=1S/C13H16N2O2S/c1-15(13(17)14-11-4-5-11)8-10-7-12(18-9-10)3-2-6-16/h7,9,11,16H,4-6,8H2,1H3,(H,14,17)
InChIKeyLMTGXVGABGTFSI-UHFFFAOYSA-N
XLogP1.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.40
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-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 116658760
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
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N,2,2-trimethylcyclopentane-1-carboxamide
CID 107181324
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethyloxolane-3-carboxamide
CID 79762796
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986619
5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 107963911
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319508
2-cyclopropyl-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylacetamide
CID 55032158
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 54986814
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
CID 79162956
5-(3-hydroxyprop-1-ynyl)-N-(4-propylcyclohexyl)thiophene-3-carboxamide
CID 79690216

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
The IUPAC name of 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea (CID 55108146) is 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
The canonical SMILES for 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea is CN(Cc1csc(C#CCO)c1)C(=O)NC1CC1.
What is the InChIKey of 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
The InChIKey is LMTGXVGABGTFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-15(13(17)14-11-4-5-11)8-10-7-12(18-9-10)3-2-6-16/h7,9,11,16H,4-6,8H2,1H3,(H,14,17).
What are the key properties of 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea?
3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea has a molecular weight of 264.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 55108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).