N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C14H25IN6S — CID 109488717

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H24N6S.HI/c1-14(2)10-19(7-8-21-14)13(15-3)16-9-12-18-17-11-5-4-6-20(11)12;/h4-10H2,1-3H3,(H,15,16);1H
InChIKeyJDVZSDLBZJKIQV-UHFFFAOYSA-N
MW436.37 g/mol
LogP1.75
Rot. Bonds2

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488717) has the molecular formula C14H25IN6S and a molecular weight of 436.37 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488717
Molecular FormulaC14H25IN6S
Molecular Weight436.37 g/mol
Exact Mass436.09
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H24N6S.HI/c1-14(2)10-19(7-8-21-14)13(15-3)16-9-12-18-17-11-5-4-6-20(11)12;/h4-10H2,1-3H3,(H,15,16);1H
InChIKeyJDVZSDLBZJKIQV-UHFFFAOYSA-N
XLogP1.75
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 51.75
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'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733014
N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732574
N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489924
N',3-dimethyl-3-propyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109490883
ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162597
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143399
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-(2-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143013
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N',3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
CID 111145320
N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487359

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109488717) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(/NCc1nnc2n1CCC2)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is JDVZSDLBZJKIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6S.HI/c1-14(2)10-19(7-8-21-14)13(15-3)16-9-12-18-17-11-5-4-6-20(11)12;/h4-10H2,1-3H3,(H,15,16);1H.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 436.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).