2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide

C16H32IN3OS — CID 119154201

IUPAC2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCOCC1)NC1CCCC(SC)C1.I
InChIInChI=1S/C16H31N3OS.HI/c1-17-16(18-9-6-13-7-10-20-11-8-13)19-14-4-3-5-15(12-14)21-2;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyGQUGQPHJOUYURR-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.26
Rot. Bonds5

About 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 119154201) has the molecular formula C16H32IN3OS and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
PubChem CID119154201
Molecular FormulaC16H32IN3OS
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCOCC1)NC1CCCC(SC)C1.I
InChIInChI=1S/C16H31N3OS.HI/c1-17-16(18-9-6-13-7-10-20-11-8-13)19-14-4-3-5-15(12-14)21-2;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyGQUGQPHJOUYURR-UHFFFAOYSA-N
XLogP3.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111997298
N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 119154107
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111997299
1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
CID 119154206
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530752
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995900
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529102
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide (CID 119154201) is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCOCC1)NC1CCCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GQUGQPHJOUYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS.HI/c1-17-16(18-9-6-13-7-10-20-11-8-13)19-14-4-3-5-15(12-14)21-2;/h13-15H,3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 441.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119154201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).