1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C25H36IN5S — CID 110987155

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCSCC2)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H35N5S.HI/c1-26-25(27-19-21-7-9-24(10-8-21)30-15-17-31-18-16-30)28-23-11-13-29(14-12-23)20-22-5-3-2-4-6-22;/h2-10,23H,11-20H2,1H3,(H2,26,27,28);1H
InChIKeyCDBHZJMOYRKULN-UHFFFAOYSA-N
MW565.57 g/mol
LogP4.19
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110987155) has the molecular formula C25H36IN5S and a molecular weight of 565.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID110987155
Molecular FormulaC25H36IN5S
Molecular Weight565.57 g/mol
Exact Mass565.17
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCSCC2)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H35N5S.HI/c1-26-25(27-19-21-7-9-24(10-8-21)30-15-17-31-18-16-30)28-23-11-13-29(14-12-23)20-22-5-3-2-4-6-22;/h2-10,23H,11-20H2,1H3,(H2,26,27,28);1H
InChIKeyCDBHZJMOYRKULN-UHFFFAOYSA-N
XLogP4.19
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110986487
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110986559
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110985501
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110985622
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 110987155) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCSCC2)cc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CDBHZJMOYRKULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5S.HI/c1-26-25(27-19-21-7-9-24(10-8-21)30-15-17-31-18-16-30)28-23-11-13-29(14-12-23)20-22-5-3-2-4-6-22;/h2-10,23H,11-20H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 565.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110987155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).