N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C20H33IN4OS — CID 109489652

IUPACN',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-20(2)16-24(10-13-26-20)19(21-3)22-14-17-4-6-18(7-5-17)15-23-8-11-25-12-9-23;/h4-7H,8-16H2,1-3H3,(H,21,22);1H
InChIKeyQRTOINYYINXHMG-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.04
Rot. Bonds4

About N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489652) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489652
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-20(2)16-24(10-13-26-20)19(21-3)22-14-17-4-6-18(7-5-17)15-23-8-11-25-12-9-23;/h4-7H,8-16H2,1-3H3,(H,21,22);1H
InChIKeyQRTOINYYINXHMG-UHFFFAOYSA-N
XLogP3.04
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.04
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',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489719
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
N',2,2-trimethyl-N-[(2-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489888
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N',2,2-trimethyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487393
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
N-[4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109487581
N-butan-2-yl-4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109487814

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489652) is N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(CN2CCOCC2)cc1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is QRTOINYYINXHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-20(2)16-24(10-13-26-20)19(21-3)22-14-17-4-6-18(7-5-17)15-23-8-11-25-12-9-23;/h4-7H,8-16H2,1-3H3,(H,21,22);1H.
What are the key properties of N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.04, 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-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).