1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C17H28IN3OS — CID 111189457

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-17(20-14-6-8-15(21)9-7-14)19-12-13-4-10-16(22-2)11-5-13;/h4-5,10-11,14-15,21H,3,6-9,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyVGGPBNMHECRATQ-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.39
Rot. Bonds5

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111189457) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111189457
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-17(20-14-6-8-15(21)9-7-14)19-12-13-4-10-16(22-2)11-5-13;/h4-5,10-11,14-15,21H,3,6-9,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyVGGPBNMHECRATQ-UHFFFAOYSA-N
XLogP3.39
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.39
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

1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979018
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 111189594
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111189635
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979019
1-ethyl-3-(4-hydroxycyclohexyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111189463
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111189457) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(SC)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VGGPBNMHECRATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-3-18-17(20-14-6-8-15(21)9-7-14)19-12-13-4-10-16(22-2)11-5-13;/h4-5,10-11,14-15,21H,3,6-9,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111189457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).