N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H32F3IN4S — CID 109488116

IUPACN',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H31F3N4S.HI/c1-16(2)12-24(10-11-25-16)15(21-3)22-7-4-14-5-8-23(9-6-14)13-17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyWLYUKJHGEHRUOI-UHFFFAOYSA-N
MW508.44 g/mol
LogP3.67
Rot. Bonds4

About N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488116) has the molecular formula C17H32F3IN4S and a molecular weight of 508.44 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488116
Molecular FormulaC17H32F3IN4S
Molecular Weight508.44 g/mol
Exact Mass508.13
IUPAC NameN',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C17H31F3N4S.HI/c1-16(2)12-24(10-11-25-16)15(21-3)22-7-4-14-5-8-23(9-6-14)13-17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyWLYUKJHGEHRUOI-UHFFFAOYSA-N
XLogP3.67
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 53.67
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-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
N',2,2,3,3-pentamethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]azetidine-1-carboximidamide;hydroiodide
CID 109452148
N-ethyl-2,2-dimethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 109489927
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N',2,2-trimethyl-N-[4-(4-methylpiperidin-1-yl)butyl]thiomorpholine-4-carboximidamide
CID 109489557
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489661
N',2,2-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109489855
N',2,2-trimethyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487393
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968459
N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489551
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109488116) is N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WLYUKJHGEHRUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4S.HI/c1-16(2)12-24(10-11-25-16)15(21-3)22-7-4-14-5-8-23(9-6-14)13-17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H.
What are the key properties of N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 508.44 g/mol, XLogP of 3.67, 4 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-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).