N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C16H29IN4OS — CID 111349875

IUPACN-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C16H28N4OS.HI/c1-5-17-15(19-9-8-13-7-6-12-22-13)20-11-10-18-14(21)16(2,3)4;/h6-7,12H,5,8-11H2,1-4H3,(H,18,21)(H2,17,19,20);1H
InChIKeyLQMXPOYEPOPBGU-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111349875) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111349875
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC NameN-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C16H28N4OS.HI/c1-5-17-15(19-9-8-13-7-6-12-22-13)20-11-10-18-14(21)16(2,3)4;/h6-7,12H,5,8-11H2,1-4H3,(H,18,21)(H2,17,19,20);1H
InChIKeyLQMXPOYEPOPBGU-UHFFFAOYSA-N
XLogP2.63
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide 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

1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111351181
N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111581369
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111351178
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351449
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111350514
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351456
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109392453

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111349875) is N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCc1cccs1)NCCNC(=O)C(C)(C)C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is LQMXPOYEPOPBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-5-17-15(19-9-8-13-7-6-12-22-13)20-11-10-18-14(21)16(2,3)4;/h6-7,12H,5,8-11H2,1-4H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111349875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).