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

C15H31IN4O2S — CID 109486935

IUPACtert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)OC(C)(C)C)CCS1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-6-12-11-19(9-10-22-12)13(16-5)17-7-8-18-14(20)21-15(2,3)4;/h12H,6-11H2,1-5H3,(H,16,17)(H,18,20);1H
InChIKeyUNSALTZHZXFNNW-UHFFFAOYSA-N
MW458.41 g/mol
LogP2.53
Rot. Bonds4

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

tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 109486935) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID109486935
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Nametert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)OC(C)(C)C)CCS1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-6-12-11-19(9-10-22-12)13(16-5)17-7-8-18-14(20)21-15(2,3)4;/h12H,6-11H2,1-5H3,(H,16,17)(H,18,20);1H
InChIKeyUNSALTZHZXFNNW-UHFFFAOYSA-N
XLogP2.53
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 52.53
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]-2-methylpropanamide;hydroiodide
CID 109484755
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-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
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
N-butan-2-yl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109484859
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 109485155
2-ethyl-N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)thiomorpholine-4-carboximidamide
CID 109485352
2-ethyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486969
ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
CID 109486926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide (CID 109486935) is tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide is CCC1CN(/C(=N/C)NCCNC(=O)OC(C)(C)C)CCS1.I.
What is the InChIKey of tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is UNSALTZHZXFNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-6-12-11-19(9-10-22-12)13(16-5)17-7-8-18-14(20)21-15(2,3)4;/h12H,6-11H2,1-5H3,(H,16,17)(H,18,20);1H.
What are the key properties of tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109486935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).