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

C19H31IN4OS — CID 109486377

IUPAC3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCc2cccc(C(=O)N(C)C)c2)CCS1.I
InChIInChI=1S/C19H30N4OS.HI/c1-5-17-14-23(11-12-25-17)19(20-2)21-10-9-15-7-6-8-16(13-15)18(24)22(3)4;/h6-8,13,17H,5,9-12,14H2,1-4H3,(H,20,21);1H
InChIKeyZEKCEDRCTJONDS-UHFFFAOYSA-N
MW490.46 g/mol
LogP2.95
Rot. Bonds5

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

3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 109486377) has the molecular formula C19H31IN4OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID109486377
Molecular FormulaC19H31IN4OS
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC Name3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCCc2cccc(C(=O)N(C)C)c2)CCS1.I
InChIInChI=1S/C19H30N4OS.HI/c1-5-17-14-23(11-12-25-17)19(20-2)21-10-9-15-7-6-8-16(13-15)18(24)22(3)4;/h6-8,13,17H,5,9-12,14H2,1-4H3,(H,20,21);1H
InChIKeyZEKCEDRCTJONDS-UHFFFAOYSA-N
XLogP2.95
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

2-[[(2-ethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043748
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
3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109489133
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 109487246
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486355
2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484890
3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109414995
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
N,N-dimethyl-3-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109453275

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 109486377) is 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCC1CN(/C(=N\C)NCCc2cccc(C(=O)N(C)C)c2)CCS1.I.
What is the InChIKey of 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is ZEKCEDRCTJONDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS.HI/c1-5-17-14-23(11-12-25-17)19(20-2)21-10-9-15-7-6-8-16(13-15)18(24)22(3)4;/h6-8,13,17H,5,9-12,14H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 109486377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).