2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C18H29ClIN3OS — CID 111979064

IUPAC2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(SC)c1cccc(Cl)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H28ClN3OS.HI/c1-3-20-18(22-15-7-9-16(23)10-8-15)21-12-17(24-2)13-5-4-6-14(19)11-13;/h4-6,11,15-17,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyCCHNKGZLUOCMAD-UHFFFAOYSA-N
MW497.87 g/mol
LogP4.22
Rot. Bonds6

About 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111979064) has the molecular formula C18H29ClIN3OS and a molecular weight of 497.87 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111979064
Molecular FormulaC18H29ClIN3OS
Molecular Weight497.87 g/mol
Exact Mass497.08
IUPAC Name2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(SC)c1cccc(Cl)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H28ClN3OS.HI/c1-3-20-18(22-15-7-9-16(23)10-8-15)21-12-17(24-2)13-5-4-6-14(19)11-13;/h4-6,11,15-17,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyCCHNKGZLUOCMAD-UHFFFAOYSA-N
XLogP4.22
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111511958
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-cyclopropyl-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 110989018
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111499950
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189717
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190183
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111979338
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979564
2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979336
1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760333

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111979064) is 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(SC)c1cccc(Cl)c1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is CCHNKGZLUOCMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3OS.HI/c1-3-20-18(22-15-7-9-16(23)10-8-15)21-12-17(24-2)13-5-4-6-14(19)11-13;/h4-6,11,15-17,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 497.87 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111979064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).