1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide

C18H35IN4S — CID 119158744

IUPAC1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCSCC1)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C18H34N4S.HI/c1-3-19-18(20-13-14-7-9-23-10-8-14)21-15-11-16-5-4-6-17(12-15)22(16)2;/h14-17H,3-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyZCCHOJCQCLCARW-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.32
Rot. Bonds4

About 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide (PubChem CID 119158744) has the molecular formula C18H35IN4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
PubChem CID119158744
Molecular FormulaC18H35IN4S
Molecular Weight466.48 g/mol
Exact Mass466.16
IUPAC Name1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCSCC1)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C18H34N4S.HI/c1-3-19-18(20-13-14-7-9-23-10-8-14)21-15-11-16-5-4-6-17(12-15)22(16)2;/h14-17H,3-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyZCCHOJCQCLCARW-UHFFFAOYSA-N
XLogP3.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.32
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-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119155262
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158630
1-ethyl-2-(thian-4-ylmethyl)-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 119158314
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111996122
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-cyclopropyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111759477
1-cyclohexyl-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110958506
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190257
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119157662
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111997011
2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 119116780
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109439382

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide (CID 119158744) is 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCSCC1)NC1CC2CCCC(C1)N2C.I.
What is the InChIKey of 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZCCHOJCQCLCARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4S.HI/c1-3-19-18(20-13-14-7-9-23-10-8-14)21-15-11-16-5-4-6-17(12-15)22(16)2;/h14-17H,3-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119158744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).