1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide

C17H28ClIN4S — CID 111767282

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccc(Cl)cc1)NCC1CCCN(C)C1.I
InChIInChI=1S/C17H27ClN4S.HI/c1-19-17(21-12-14-4-3-10-22(2)13-14)20-9-11-23-16-7-5-15(18)6-8-16;/h5-8,14H,3-4,9-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyQHLFBTQIDHIUCJ-UHFFFAOYSA-N
MW482.86 g/mol
LogP3.56
Rot. Bonds6

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

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111767282) has the molecular formula C17H28ClIN4S and a molecular weight of 482.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111767282
Molecular FormulaC17H28ClIN4S
Molecular Weight482.86 g/mol
Exact Mass482.08
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccc(Cl)cc1)NCC1CCCN(C)C1.I
InChIInChI=1S/C17H27ClN4S.HI/c1-19-17(21-12-14-4-3-10-22(2)13-14)20-9-11-23-16-7-5-15(18)6-8-16;/h5-8,14H,3-4,9-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyQHLFBTQIDHIUCJ-UHFFFAOYSA-N
XLogP3.56
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.86
LogP ≤ 53.56
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

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
1-(2-methoxyethyl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758540
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 111375790
1-(2,2-diphenylethyl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111766727
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111372269
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111197320
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111372109
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762920
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372583
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345695
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111762965

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111767282) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCSc1ccc(Cl)cc1)NCC1CCCN(C)C1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is QHLFBTQIDHIUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4S.HI/c1-19-17(21-12-14-4-3-10-22(2)13-14)20-9-11-23-16-7-5-15(18)6-8-16;/h5-8,14H,3-4,9-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 482.86 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111767282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).