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

C13H24IN5S — CID 109487359

IUPACN',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H23N5S.HI/c1-13(2)10-18(5-6-19-13)12(14-3)15-7-11-8-16-17(4)9-11;/h8-9H,5-7,10H2,1-4H3,(H,14,15);1H
InChIKeyBOMIMHUYBNTFHI-UHFFFAOYSA-N
MW409.34 g/mol
LogP1.94
Rot. Bonds2

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

N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487359) has the molecular formula C13H24IN5S and a molecular weight of 409.34 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487359
Molecular FormulaC13H24IN5S
Molecular Weight409.34 g/mol
Exact Mass409.08
IUPAC NameN',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H23N5S.HI/c1-13(2)10-18(5-6-19-13)12(14-3)15-7-11-8-16-17(4)9-11;/h8-9H,5-7,10H2,1-4H3,(H,14,15);1H
InChIKeyBOMIMHUYBNTFHI-UHFFFAOYSA-N
XLogP1.94
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 51.94
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-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N',2,2-trimethyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109488997
N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489924
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489652
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876
N',3,5-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111153617
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
N',2,2-trimethyl-N-(2-pyrazol-1-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109488372
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109487359) is N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1cnn(C)c1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is BOMIMHUYBNTFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S.HI/c1-13(2)10-18(5-6-19-13)12(14-3)15-7-11-8-16-17(4)9-11;/h8-9H,5-7,10H2,1-4H3,(H,14,15);1H.
What are the key properties of N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 409.34 g/mol, XLogP of 1.94, 2 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-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).