2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine

C16H28N4S — CID 119160740

IUPAC2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCCN/C(=N\C)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C16H28N4S/c1-4-9-21-10-8-18-16(17-2)19-13-11-14-6-5-7-15(12-13)20(14)3/h1,13-15H,5-12H2,2-3H3,(H2,17,18,19)
InChIKeyFEBTXTPVZMEBOF-UHFFFAOYSA-N
MW308.50 g/mol
LogP1.53
Rot. Bonds5

About 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine

2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine (PubChem CID 119160740) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine
PubChem CID119160740
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine
SMILESC#CCSCCN/C(=N\C)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C16H28N4S/c1-4-9-21-10-8-18-16(17-2)19-13-11-14-6-5-7-15(12-13)20(14)3/h1,13-15H,5-12H2,2-3H3,(H2,17,18,19)
InChIKeyFEBTXTPVZMEBOF-UHFFFAOYSA-N
XLogP1.53
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate
CID 119154220
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-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160587
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
CID 119156381
1-cyclohexyl-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110958480
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352
1-amino-2-cyclopropyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
CID 104886579
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319262
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine
CID 119116672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine (CID 119160740) is 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine is C#CCSCCN/C(=N\C)NC1CC2CCCC(C1)N2C.
What is the InChIKey of 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine?
The InChIKey is FEBTXTPVZMEBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-4-9-21-10-8-18-16(17-2)19-13-11-14-6-5-7-15(12-13)20(14)3/h1,13-15H,5-12H2,2-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine?
2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine has a molecular weight of 308.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine is sourced from PubChem (CID 119160740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).