2-isocyano-N-(thiophen-2-ylmethyl)acetamide

C8H8N2OS — CID 59099298

IUPAC2-isocyano-N-(thiophen-2-ylmethyl)acetamide
SMILES[C-]#[N+]CC(=O)NCc1cccs1
InChIInChI=1S/C8H8N2OS/c1-9-6-8(11)10-5-7-3-2-4-12-7/h2-4H,5-6H2,(H,10,11)
InChIKeyHQHAGWMDOWMLQI-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.28
Rot. Bonds3

About 2-isocyano-N-(thiophen-2-ylmethyl)acetamide

2-isocyano-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 59099298) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-isocyano-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-isocyano-N-(thiophen-2-ylmethyl)acetamide
PubChem CID59099298
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name2-isocyano-N-(thiophen-2-ylmethyl)acetamide
SMILES[C-]#[N+]CC(=O)NCc1cccs1
InChIInChI=1S/C8H8N2OS/c1-9-6-8(11)10-5-7-3-2-4-12-7/h2-4H,5-6H2,(H,10,11)
InChIKeyHQHAGWMDOWMLQI-UHFFFAOYSA-N
XLogP1.28
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-isocyano-N-(thiophen-2-ylmethyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-isocyano-N-(thiophen-2-ylmethyl)acetamide (CID 59099298) is 2-isocyano-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-isocyano-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-isocyano-N-(thiophen-2-ylmethyl)acetamide is [C-]#[N+]CC(=O)NCc1cccs1.
What is the InChIKey of 2-isocyano-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is HQHAGWMDOWMLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-9-6-8(11)10-5-7-3-2-4-12-7/h2-4H,5-6H2,(H,10,11).
What are the key properties of 2-isocyano-N-(thiophen-2-ylmethyl)acetamide?
2-isocyano-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 180.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 59099298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).