N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

C18H29IN4OS — CID 109487245

IUPACN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)c2cccc(C)c2)CCS1.I
InChIInChI=1S/C18H28N4OS.HI/c1-4-16-13-22(10-11-24-16)18(19-3)21-9-8-20-17(23)15-7-5-6-14(2)12-15;/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,19,21)(H,20,23);1H
InChIKeyXJWUDUOBOSSKPG-UHFFFAOYSA-N
MW476.43 g/mol
LogP2.75
Rot. Bonds5

About N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 109487245) has the molecular formula C18H29IN4OS and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID109487245
Molecular FormulaC18H29IN4OS
Molecular Weight476.43 g/mol
Exact Mass476.11
IUPAC NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)c2cccc(C)c2)CCS1.I
InChIInChI=1S/C18H28N4OS.HI/c1-4-16-13-22(10-11-24-16)18(19-3)21-9-8-20-17(23)15-7-5-6-14(2)12-15;/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,19,21)(H,20,23);1H
InChIKeyXJWUDUOBOSSKPG-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.75
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]-3-methylbenzamide
CID 109487246
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
N-[2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]ethyl]-3-methylbenzamide
CID 109487248
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 109484903
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111959723
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 109484811

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 109487245) is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is CCC1CN(/C(=N/C)NCCNC(=O)c2cccc(C)c2)CCS1.I.
What is the InChIKey of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is XJWUDUOBOSSKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.HI/c1-4-16-13-22(10-11-24-16)18(19-3)21-9-8-20-17(23)15-7-5-6-14(2)12-15;/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,19,21)(H,20,23);1H.
What are the key properties of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 2.75, 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]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 109487245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).