1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H34IN3OS — CID 111512443

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCC1=CCCCC1.I
InChIInChI=1S/C18H33N3OS.HI/c1-3-19-17(20-12-9-16-7-5-4-6-8-16)21-15-18(23-2)10-13-22-14-11-18;/h7H,3-6,8-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyVVLIMQUCMATNIG-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.96
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111512443) has the molecular formula C18H34IN3OS and a molecular weight of 467.46 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111512443
Molecular FormulaC18H34IN3OS
Molecular Weight467.46 g/mol
Exact Mass467.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCC1=CCCCC1.I
InChIInChI=1S/C18H33N3OS.HI/c1-3-19-17(20-12-9-16-7-5-4-6-8-16)21-15-18(23-2)10-13-22-14-11-18;/h7H,3-6,8-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyVVLIMQUCMATNIG-UHFFFAOYSA-N
XLogP3.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 111966153
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513373
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111209329
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111829100
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139803
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827584
tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111690097
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515153

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111512443) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VVLIMQUCMATNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3OS.HI/c1-3-19-17(20-12-9-16-7-5-4-6-8-16)21-15-18(23-2)10-13-22-14-11-18;/h7H,3-6,8-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 467.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111512443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).