N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C21H32IN5S — CID 109489786

IUPACN',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1CCCc1ccccc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C21H31N5S.HI/c1-21(2)17-26(14-15-27-21)20(22-3)24-16-19-23-11-13-25(19)12-7-10-18-8-5-4-6-9-18;/h4-6,8-9,11,13H,7,10,12,14-17H2,1-3H3,(H,22,24);1H
InChIKeyYWFJCYCEKXJYOC-UHFFFAOYSA-N
MW513.49 g/mol
LogP4.04
Rot. Bonds6

About N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489786) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489786
Molecular FormulaC21H32IN5S
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC NameN',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1CCCc1ccccc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C21H31N5S.HI/c1-21(2)17-26(14-15-27-21)20(22-3)24-16-19-23-11-13-25(19)12-7-10-18-8-5-4-6-9-18;/h4-6,8-9,11,13H,7,10,12,14-17H2,1-3H3,(H,22,24);1H
InChIKeyYWFJCYCEKXJYOC-UHFFFAOYSA-N
XLogP4.04
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.04
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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Related Compounds

N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 109488207
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488821
N-[(1-benzylimidazol-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111465680
N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489924
N-[3-(4-hydroxyphenyl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488806
N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]pyrrolidine-1-carboxamide
CID 71975541
N',2,2-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 109488881
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109490046
N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487359
N',2,2-trimethyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109488997

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489786) is N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1nccn1CCCc1ccccc1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is YWFJCYCEKXJYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-21(2)17-26(14-15-27-21)20(22-3)24-16-19-23-11-13-25(19)12-7-10-18-8-5-4-6-9-18;/h4-6,8-9,11,13H,7,10,12,14-17H2,1-3H3,(H,22,24);1H.
What are the key properties of N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 4.04, 6 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-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).