2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C19H33N3OS — CID 109406142

IUPAC2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NC1CCCC(SC)C1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C19H33N3OS/c1-20-18(21-13-6-5-7-14(12-13)24-2)22-16-15-8-11-23-17(15)19(16)9-3-4-10-19/h13-17H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeySSYOBLZZAWIDGJ-UHFFFAOYSA-N
MW351.56 g/mol
LogP3.17
Rot. Bonds3

About 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109406142) has the molecular formula C19H33N3OS and a molecular weight of 351.56 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109406142
Molecular FormulaC19H33N3OS
Molecular Weight351.56 g/mol
Exact Mass351.23
IUPAC Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NC1CCCC(SC)C1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C19H33N3OS/c1-20-18(21-13-6-5-7-14(12-13)24-2)22-16-15-8-11-23-17(15)19(16)9-3-4-10-19/h13-17H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeySSYOBLZZAWIDGJ-UHFFFAOYSA-N
XLogP3.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 53.17
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'}

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Related Compounds

2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(thian-3-yl)guanidine
CID 109406484
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109441054
1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395459
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109438125
1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
CID 119154206
2-methyl-1-(2-methylsulfanylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402606
2-methyl-1-(4-methylsulfanylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109404002
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396788
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109459267
N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide
CID 109405126

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109406142) is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is C/N=C(\NC1CCCC(SC)C1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is SSYOBLZZAWIDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3OS/c1-20-18(21-13-6-5-7-14(12-13)24-2)22-16-15-8-11-23-17(15)19(16)9-3-4-10-19/h13-17H,3-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 351.56 g/mol, XLogP of 3.17, 3 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-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109406142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).