3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea

C13H19N3OS — CID 79161491

IUPAC3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1cc(C#CCN)cs1
InChIInChI=1S/C13H19N3OS/c1-3-16(4-2)13(17)15-9-12-8-11(10-18-12)6-5-7-14/h8,10H,3-4,7,9,14H2,1-2H3,(H,15,17)
InChIKeyNCUABRKCGMCVJZ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.61
Rot. Bonds4

About 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea

3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea (PubChem CID 79161491) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea
PubChem CID79161491
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1cc(C#CCN)cs1
InChIInChI=1S/C13H19N3OS/c1-3-16(4-2)13(17)15-9-12-8-11(10-18-12)6-5-7-14/h8,10H,3-4,7,9,14H2,1-2H3,(H,15,17)
InChIKeyNCUABRKCGMCVJZ-UHFFFAOYSA-N
XLogP1.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.61
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

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475803
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-methoxythiophene-2-carboxamide
CID 81119702
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
CID 79161253
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrimidine-5-carboxamide
CID 102922476
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-bromothiophene-3-carboxamide
CID 107964035
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methoxythiophene-2-carboxamide
CID 81119598
5-(3-aminoprop-1-ynyl)-N,N-diethylthiophene-3-carboxamide
CID 79696521
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide
CID 54984704
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54984752
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea?
The IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea (CID 79161491) is 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea.
What is the SMILES notation for 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea?
The canonical SMILES for 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea is CCN(CC)C(=O)NCc1cc(C#CCN)cs1.
What is the InChIKey of 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea?
The InChIKey is NCUABRKCGMCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-16(4-2)13(17)15-9-12-8-11(10-18-12)6-5-7-14/h8,10H,3-4,7,9,14H2,1-2H3,(H,15,17).
What are the key properties of 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea?
3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea has a molecular weight of 265.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea is sourced from PubChem (CID 79161491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).