1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

C16H31N3OS — CID 111756942

IUPAC1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCOC1CC(N/C(=N/C)NCCSC)C12CCCCC2
InChIInChI=1S/C16H31N3OS/c1-4-20-14-12-13(16(14)8-6-5-7-9-16)19-15(17-2)18-10-11-21-3/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeySFHPBQYOPAOUOL-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.64
Rot. Bonds6

About 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111756942) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111756942
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCOC1CC(N/C(=N/C)NCCSC)C12CCCCC2
InChIInChI=1S/C16H31N3OS/c1-4-20-14-12-13(16(14)8-6-5-7-9-16)19-15(17-2)18-10-11-21-3/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeySFHPBQYOPAOUOL-UHFFFAOYSA-N
XLogP2.64
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.64
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'}

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Related Compounds

1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine
CID 119162038
1-cyclopentyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756442
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756572
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide
CID 111756571
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75512874
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756987
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111756670
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155597
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756562
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111756930
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756510

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111756942) is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is CCOC1CC(N/C(=N/C)NCCSC)C12CCCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is SFHPBQYOPAOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-4-20-14-12-13(16(14)8-6-5-7-9-16)19-15(17-2)18-10-11-21-3/h13-14H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 313.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111756942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).