3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide

C12H16N2OS — CID 63800208

IUPAC3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1sccc1C#CCN
InChIInChI=1S/C12H16N2OS/c1-2-3-8-14-12(15)11-10(5-4-7-13)6-9-16-11/h6,9H,2-3,7-8,13H2,1H3,(H,14,15)
InChIKeyADNMMMOAYUGLDJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.59
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide (PubChem CID 63800208) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
PubChem CID63800208
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1sccc1C#CCN
InChIInChI=1S/C12H16N2OS/c1-2-3-8-14-12(15)11-10(5-4-7-13)6-9-16-11/h6,9H,2-3,7-8,13H2,1H3,(H,14,15)
InChIKeyADNMMMOAYUGLDJ-UHFFFAOYSA-N
XLogP1.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 63800040
3-(3-aminoprop-1-ynyl)-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 55238799
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-[1-oxo-1-(propylamino)propan-2-yl]thiophene-2-carboxamide
CID 63799865
3-(3-aminoprop-1-ynyl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 63801611
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
3-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-2-carboxamide
CID 63800405
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
3-(3-aminoprop-1-ynyl)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63799843
3-(3-aminoprop-1-ynyl)-N-[3-(cyclopropylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 79395534

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide (CID 63800208) is 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide is CCCCNC(=O)c1sccc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide?
The InChIKey is ADNMMMOAYUGLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-3-8-14-12(15)11-10(5-4-7-13)6-9-16-11/h6,9H,2-3,7-8,13H2,1H3,(H,14,15).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide has a molecular weight of 236.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide is sourced from PubChem (CID 63800208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).