N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C17H29IN4O2S — CID 109484903

IUPACN-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCNC(=O)c2occc2C)CCS1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-14-12-21(9-11-24-14)17(18-3)20-8-5-7-19-16(22)15-13(2)6-10-23-15;/h6,10,14H,4-5,7-9,11-12H2,1-3H3,(H,18,20)(H,19,22);1H
InChIKeyPQYSWJZHLPCLLC-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.73
Rot. Bonds6

About N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 109484903) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
PubChem CID109484903
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC NameN-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCNC(=O)c2occc2C)CCS1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-14-12-21(9-11-24-14)17(18-3)20-8-5-7-19-16(22)15-13(2)6-10-23-15;/h6,10,14H,4-5,7-9,11-12H2,1-3H3,(H,18,20)(H,19,22);1H
InChIKeyPQYSWJZHLPCLLC-UHFFFAOYSA-N
XLogP2.73
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]benzamide;hydroiodide
CID 109485455
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109487245
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 109487246
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485937
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755

Frequently Asked Questions

What is the IUPAC name of N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 109484903) is N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is CCC1CN(/C(=N/C)NCCCNC(=O)c2occc2C)CCS1.I.
What is the InChIKey of N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The InChIKey is PQYSWJZHLPCLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-4-14-12-21(9-11-24-14)17(18-3)20-8-5-7-19-16(22)15-13(2)6-10-23-15;/h6,10,14H,4-5,7-9,11-12H2,1-3H3,(H,18,20)(H,19,22);1H.
What are the key properties of N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 109484903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).