1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C19H34IN5OS — CID 109441190

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCCNc2ccccn2)C1.I
InChIInChI=1S/C19H33N5OS.HI/c1-3-26(25)17-10-8-9-16(15-17)24-19(20-2)23-14-7-6-13-22-18-11-4-5-12-21-18;/h4-5,11-12,16-17H,3,6-10,13-15H2,1-2H3,(H,21,22)(H2,20,23,24);1H
InChIKeyHCQROASIONPFTQ-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.14
Rot. Bonds9

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 109441190) has the molecular formula C19H34IN5OS and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
PubChem CID109441190
Molecular FormulaC19H34IN5OS
Molecular Weight507.49 g/mol
Exact Mass507.15
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCCNc2ccccn2)C1.I
InChIInChI=1S/C19H33N5OS.HI/c1-3-26(25)17-10-8-9-16(15-17)24-19(20-2)23-14-7-6-13-22-18-11-4-5-12-21-18;/h4-5,11-12,16-17H,3,6-10,13-15H2,1-2H3,(H,21,22)(H2,20,23,24);1H
InChIKeyHCQROASIONPFTQ-UHFFFAOYSA-N
XLogP3.14
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 109437774
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109438248
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109441153
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109436970
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438213
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438926
2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109438257

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 109441190) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCCCNc2ccccn2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The InChIKey is HCQROASIONPFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5OS.HI/c1-3-26(25)17-10-8-9-16(15-17)24-19(20-2)23-14-7-6-13-22-18-11-4-5-12-21-18;/h4-5,11-12,16-17H,3,6-10,13-15H2,1-2H3,(H,21,22)(H2,20,23,24);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 507.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109441190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).