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

C14H28IN3O2S2 — CID 109490066

IUPACN',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(CS(C)(=O)=O)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H27N3O2S2.HI/c1-13(2)10-17(7-8-20-13)12(15-3)16-9-14(5-6-14)11-21(4,18)19;/h5-11H2,1-4H3,(H,15,16);1H
InChIKeyOMNCQFYPYVQIAB-UHFFFAOYSA-N
MW461.44 g/mol
LogP1.83
Rot. Bonds4

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

N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109490066) has the molecular formula C14H28IN3O2S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109490066
Molecular FormulaC14H28IN3O2S2
Molecular Weight461.44 g/mol
Exact Mass461.07
IUPAC NameN',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(CS(C)(=O)=O)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H27N3O2S2.HI/c1-13(2)10-17(7-8-20-13)12(15-3)16-9-14(5-6-14)11-21(4,18)19;/h5-11H2,1-4H3,(H,15,16);1H
InChIKeyOMNCQFYPYVQIAB-UHFFFAOYSA-N
XLogP1.83
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109490066) is N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCC1(CS(C)(=O)=O)CC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is OMNCQFYPYVQIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2.HI/c1-13(2)10-17(7-8-20-13)12(15-3)16-9-14(5-6-14)11-21(4,18)19;/h5-11H2,1-4H3,(H,15,16);1H.
What are the key properties of N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 461.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109490066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).