3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H32IN3O2S — CID 109382589

IUPAC3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1SCC)N(C)CC1CCOC1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-4-17-15(19(3)10-13-7-9-21-11-13)18-12-16(20)8-6-14(16)22-5-2;/h13-14,20H,4-12H2,1-3H3,(H,17,18);1H
InChIKeyGGUASCFCFIWKPZ-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.18
Rot. Bonds7

About 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382589) has the molecular formula C16H32IN3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382589
Molecular FormulaC16H32IN3O2S
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1SCC)N(C)CC1CCOC1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-4-17-15(19(3)10-13-7-9-21-11-13)18-12-16(20)8-6-14(16)22-5-2;/h13-14,20H,4-12H2,1-3H3,(H,17,18);1H
InChIKeyGGUASCFCFIWKPZ-UHFFFAOYSA-N
XLogP2.18
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382589) is 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCC1SCC)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is GGUASCFCFIWKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S.HI/c1-4-17-15(19(3)10-13-7-9-21-11-13)18-12-16(20)8-6-14(16)22-5-2;/h13-14,20H,4-12H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 457.42 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).