N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

C15H27IN4S2 — CID 109489426

IUPACN-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C15H26N4S2.HI/c1-5-12-9-17-13(21-12)10-18-14(16-6-2)19-7-8-20-15(3,4)11-19;/h9H,5-8,10-11H2,1-4H3,(H,16,18);1H
InChIKeyWDIFVCPMKJFHDU-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.62
Rot. Bonds4

About N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489426) has the molecular formula C15H27IN4S2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489426
Molecular FormulaC15H27IN4S2
Molecular Weight454.45 g/mol
Exact Mass454.07
IUPAC NameN-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C15H26N4S2.HI/c1-5-12-9-17-13(21-12)10-18-14(16-6-2)19-7-8-20-15(3,4)11-19;/h9H,5-8,10-11H2,1-4H3,(H,16,18);1H
InChIKeyWDIFVCPMKJFHDU-UHFFFAOYSA-N
XLogP3.62
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.62
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-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489427
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111493048
N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489462
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109453750
N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489578
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489258
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488584
N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488804
N-ethyl-2,2-dimethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488320

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109489426) is N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WDIFVCPMKJFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S2.HI/c1-5-12-9-17-13(21-12)10-18-14(16-6-2)19-7-8-20-15(3,4)11-19;/h9H,5-8,10-11H2,1-4H3,(H,16,18);1H.
What are the key properties of N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 454.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).