N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C14H29IN4OS — CID 109484755

IUPACN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)C(C)C)CCS1.I
InChIInChI=1S/C14H28N4OS.HI/c1-5-12-10-18(8-9-20-12)14(15-4)17-7-6-16-13(19)11(2)3;/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,19);1H
InChIKeyBBTRJTBDUOAUSS-UHFFFAOYSA-N
MW428.38 g/mol
LogP1.78
Rot. Bonds5

About N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 109484755) has the molecular formula C14H29IN4OS and a molecular weight of 428.38 g/mol. Its IUPAC name is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID109484755
Molecular FormulaC14H29IN4OS
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)C(C)C)CCS1.I
InChIInChI=1S/C14H28N4OS.HI/c1-5-12-10-18(8-9-20-12)14(15-4)17-7-6-16-13(19)11(2)3;/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,19);1H
InChIKeyBBTRJTBDUOAUSS-UHFFFAOYSA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-butan-2-yl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109484859
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109486935
2-ethyl-N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486575
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
CID 109484742
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 109485155
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
2-ethyl-N-[2-[ethyl(propyl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485723

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 109484755) is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is CCC1CN(/C(=N/C)NCCNC(=O)C(C)C)CCS1.I.
What is the InChIKey of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is BBTRJTBDUOAUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4OS.HI/c1-5-12-10-18(8-9-20-12)14(15-4)17-7-6-16-13(19)11(2)3;/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,19);1H.
What are the key properties of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 428.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 109484755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).