N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C13H26IN3OS — CID 109489734

IUPACN',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(C)COC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H25N3OS.HI/c1-12(2)8-16(5-6-18-12)11(14-4)15-7-13(3)9-17-10-13;/h5-10H2,1-4H3,(H,14,15);1H
InChIKeyONRJPIGALBFLEH-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.04
Rot. Bonds2

About N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489734) has the molecular formula C13H26IN3OS and a molecular weight of 399.34 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489734
Molecular FormulaC13H26IN3OS
Molecular Weight399.34 g/mol
Exact Mass399.08
IUPAC NameN',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(C)COC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H25N3OS.HI/c1-12(2)8-16(5-6-18-12)11(14-4)15-7-13(3)9-17-10-13;/h5-10H2,1-4H3,(H,14,15);1H
InChIKeyONRJPIGALBFLEH-UHFFFAOYSA-N
XLogP2.04
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.04
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

N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488100
N',2,2-trimethyl-N-(3-methyl-2-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide
CID 109489077
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488051
N',2,2-trimethyl-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 109488612
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N-[2-(diethylamino)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489849
N-(2-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488134
N',2,2-trimethyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487393
N',2,2-trimethyl-N-(4-methyl-2-morpholin-4-ylpentyl)thiomorpholine-4-carboximidamide
CID 109487585
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489734) is N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCC1(C)COC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is ONRJPIGALBFLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS.HI/c1-12(2)8-16(5-6-18-12)11(14-4)15-7-13(3)9-17-10-13;/h5-10H2,1-4H3,(H,14,15);1H.
What are the key properties of N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 399.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).