1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C18H30ClIN4S — CID 111789495

IUPAC1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC1CCN(Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C18H29ClN4S.HI/c1-20-18(21-9-12-24-2)22-13-15-7-10-23(11-8-15)14-16-5-3-4-6-17(16)19;/h3-6,15H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyQTDXUWSJISNKSD-UHFFFAOYSA-N
MW496.89 g/mol
LogP3.70
Rot. Bonds7

About 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111789495) has the molecular formula C18H30ClIN4S and a molecular weight of 496.89 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111789495
Molecular FormulaC18H30ClIN4S
Molecular Weight496.89 g/mol
Exact Mass496.09
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC1CCN(Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C18H29ClN4S.HI/c1-20-18(21-9-12-24-2)22-13-15-7-10-23(11-8-15)14-16-5-3-4-6-17(16)19;/h3-6,15H,7-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyQTDXUWSJISNKSD-UHFFFAOYSA-N
XLogP3.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.89
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789499
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111789670
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586
N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111789602
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344965
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111789388
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111882975
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111789289
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111346268
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111789495) is 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCC1CCN(Cc2ccccc2Cl)CC1.I.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is QTDXUWSJISNKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4S.HI/c1-20-18(21-9-12-24-2)22-13-15-7-10-23(11-8-15)14-16-5-3-4-6-17(16)19;/h3-6,15H,7-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 496.89 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111789495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).