1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea

C14H20N2O2S — CID 79162956

IUPAC1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
SMILESCCN(C)C(=O)N(C)Cc1csc(C#CCCO)c1
InChIInChI=1S/C14H20N2O2S/c1-4-15(2)14(18)16(3)10-12-9-13(19-11-12)7-5-6-8-17/h9,11,17H,4,6,8,10H2,1-3H3
InChIKeyJOEUETYZWZQIDZ-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.99
Rot. Bonds4

About 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea

1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea (PubChem CID 79162956) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
PubChem CID79162956
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
SMILESCCN(C)C(=O)N(C)Cc1csc(C#CCCO)c1
InChIInChI=1S/C14H20N2O2S/c1-4-15(2)14(18)16(3)10-12-9-13(19-11-12)7-5-6-8-17/h9,11,17H,4,6,8,10H2,1-3H3
InChIKeyJOEUETYZWZQIDZ-UHFFFAOYSA-N
XLogP1.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986526
2-cyclopropyl-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylacetamide
CID 55032158
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
CID 54986815
3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 116658760
1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
CID 79162479
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide
CID 81453270
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986619
ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
CID 54986771
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-2-methoxy-N-methylpropanamide
CID 113374799
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 55108146
5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 107963911

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea?
The IUPAC name of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea (CID 79162956) is 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea.
What is the SMILES notation for 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea?
The canonical SMILES for 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea is CCN(C)C(=O)N(C)Cc1csc(C#CCCO)c1.
What is the InChIKey of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea?
The InChIKey is JOEUETYZWZQIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-15(2)14(18)16(3)10-12-9-13(19-11-12)7-5-6-8-17/h9,11,17H,4,6,8,10H2,1-3H3.
What are the key properties of 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea?
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea has a molecular weight of 280.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea is sourced from PubChem (CID 79162956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).