2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C14H28IN3O2S2 — CID 109487317

IUPAC2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC2(CS(C)(=O)=O)CC2)CCS1.I
InChIInChI=1S/C14H27N3O2S2.HI/c1-4-12-9-17(7-8-20-12)13(15-2)16-10-14(5-6-14)11-21(3,18)19;/h12H,4-11H2,1-3H3,(H,15,16);1H
InChIKeyXWMBXPBDKYZXDN-UHFFFAOYSA-N
MW461.44 g/mol
LogP1.83
Rot. Bonds5

About 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487317) has the molecular formula C14H28IN3O2S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487317
Molecular FormulaC14H28IN3O2S2
Molecular Weight461.44 g/mol
Exact Mass461.07
IUPAC Name2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC2(CS(C)(=O)=O)CC2)CCS1.I
InChIInChI=1S/C14H27N3O2S2.HI/c1-4-12-9-17(7-8-20-12)13(15-2)16-10-14(5-6-14)11-21(3,18)19;/h12H,4-11H2,1-3H3,(H,15,16);1H
InChIKeyXWMBXPBDKYZXDN-UHFFFAOYSA-N
XLogP1.83
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109487317) is 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCC2(CS(C)(=O)=O)CC2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XWMBXPBDKYZXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2.HI/c1-4-12-9-17(7-8-20-12)13(15-2)16-10-14(5-6-14)11-21(3,18)19;/h12H,4-11H2,1-3H3,(H,15,16);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 461.44 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).