2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C20H34IN5S — CID 111828418

IUPAC2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC1(N2CCSCC2)CCCCC1.I
InChIInChI=1S/C20H33N5S.HI/c1-21-19(23-12-8-18-7-3-6-11-22-18)24-17-20(9-4-2-5-10-20)25-13-15-26-16-14-25;/h3,6-7,11H,2,4-5,8-10,12-17H2,1H3,(H2,21,23,24);1H
InChIKeyLKVMUCWHUZTPGO-UHFFFAOYSA-N
MW503.50 g/mol
LogP3.16
Rot. Bonds6

About 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111828418) has the molecular formula C20H34IN5S and a molecular weight of 503.50 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111828418
Molecular FormulaC20H34IN5S
Molecular Weight503.50 g/mol
Exact Mass503.16
IUPAC Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC1(N2CCSCC2)CCCCC1.I
InChIInChI=1S/C20H33N5S.HI/c1-21-19(23-12-8-18-7-3-6-11-22-18)24-17-20(9-4-2-5-10-20)25-13-15-26-16-14-25;/h3,6-7,11H,2,4-5,8-10,12-17H2,1H3,(H2,21,23,24);1H
InChIKeyLKVMUCWHUZTPGO-UHFFFAOYSA-N
XLogP3.16
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497406
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111828431
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194258
2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829711
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111906507
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
2-methyl-1-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259585
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194623
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194275
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111877912

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111828418) is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCC1(N2CCSCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is LKVMUCWHUZTPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5S.HI/c1-21-19(23-12-8-18-7-3-6-11-22-18)24-17-20(9-4-2-5-10-20)25-13-15-26-16-14-25;/h3,6-7,11H,2,4-5,8-10,12-17H2,1H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 503.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111828418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).