3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C13H29IN4OS — CID 111609393

IUPAC3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCC(=O)N(C)C.I
InChIInChI=1S/C13H28N4OS.HI/c1-7-14-12(16-10-13(2,3)19-6)15-9-8-11(18)17(4)5;/h7-10H2,1-6H3,(H2,14,15,16);1H
InChIKeyYCGJJHJFHPJILP-UHFFFAOYSA-N
MW416.37 g/mol
LogP1.78
Rot. Bonds7

About 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111609393) has the molecular formula C13H29IN4OS and a molecular weight of 416.37 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111609393
Molecular FormulaC13H29IN4OS
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Name3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCC(=O)N(C)C.I
InChIInChI=1S/C13H28N4OS.HI/c1-7-14-12(16-10-13(2,3)19-6)15-9-8-11(18)17(4)5;/h7-10H2,1-6H3,(H2,14,15,16);1H
InChIKeyYCGJJHJFHPJILP-UHFFFAOYSA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111610868
3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111890739
1-[3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111611725
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111609351
3-[[N'-(3-cyclopentylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111946698
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111987239
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111609942
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610322
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111611486
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
CID 111609594
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610225
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111711938

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111609393) is 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCC(=O)N(C)C.I.
What is the InChIKey of 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is YCGJJHJFHPJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4OS.HI/c1-7-14-12(16-10-13(2,3)19-6)15-9-8-11(18)17(4)5;/h7-10H2,1-6H3,(H2,14,15,16);1H.
What are the key properties of 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 416.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111609393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).