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

C12H23IN6S — CID 109489924

IUPACN',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C12H22N6S.HI/c1-12(2)8-18(5-6-19-12)11(13-3)14-7-10-16-15-9-17(10)4;/h9H,5-8H2,1-4H3,(H,13,14);1H
InChIKeyWGVVYPQDKLRJFQ-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.34
Rot. Bonds2

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

N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489924) has the molecular formula C12H23IN6S and a molecular weight of 410.33 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489924
Molecular FormulaC12H23IN6S
Molecular Weight410.33 g/mol
Exact Mass410.07
IUPAC NameN',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C12H22N6S.HI/c1-12(2)8-18(5-6-19-12)11(13-3)14-7-10-16-15-9-17(10)4;/h9H,5-8H2,1-4H3,(H,13,14);1H
InChIKeyWGVVYPQDKLRJFQ-UHFFFAOYSA-N
XLogP1.34
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488717
N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487359
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-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489786
ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162740
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487689
N-[2-(diethylamino)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489849
N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489734

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489924) is N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1nncn1C)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WGVVYPQDKLRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6S.HI/c1-12(2)8-18(5-6-19-12)11(13-3)14-7-10-16-15-9-17(10)4;/h9H,5-8H2,1-4H3,(H,13,14);1H.
What are the key properties of N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 410.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).