3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C15H31IN4O2S — CID 109436844

IUPAC3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCC(=O)N(C)C)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-5-22(21)13-8-6-7-12(11-13)18-15(16-2)17-10-9-14(20)19(3)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyWLNIGPPDHWLVPR-UHFFFAOYSA-N
MW458.41 g/mol
LogP1.33
Rot. Bonds6

About 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 109436844) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID109436844
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Name3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCC(=O)N(C)C)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-5-22(21)13-8-6-7-12(11-13)18-15(16-2)17-10-9-14(20)19(3)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyWLNIGPPDHWLVPR-UHFFFAOYSA-N
XLogP1.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 109436844) is 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCC(=O)N(C)C)C1.I.
What is the InChIKey of 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is WLNIGPPDHWLVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-5-22(21)13-8-6-7-12(11-13)18-15(16-2)17-10-9-14(20)19(3)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109436844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).