1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine

C18H33N3OS — CID 111966153

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCC1=CCCCC1
InChIInChI=1S/C18H33N3OS/c1-3-19-17(20-13-11-15-8-6-5-7-9-15)21-14-18(22)12-10-16(18)23-4-2/h8,16,22H,3-7,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyQDYSSNYPJKWGRB-UHFFFAOYSA-N
MW339.55 g/mol
LogP3.08
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine (PubChem CID 111966153) has the molecular formula C18H33N3OS and a molecular weight of 339.55 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
PubChem CID111966153
Molecular FormulaC18H33N3OS
Molecular Weight339.55 g/mol
Exact Mass339.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCC1=CCCCC1
InChIInChI=1S/C18H33N3OS/c1-3-19-17(20-13-11-15-8-6-5-7-9-15)21-14-18(22)12-10-16(18)23-4-2/h8,16,22H,3-7,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyQDYSSNYPJKWGRB-UHFFFAOYSA-N
XLogP3.08
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 111966137
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111512443
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139803
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-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605564
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111966478
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199
1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethylguanidine
CID 111209320
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine (CID 111966153) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine is CCN/C(=N\CC1(O)CCC1SCC)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The InChIKey is QDYSSNYPJKWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3OS/c1-3-19-17(20-13-11-15-8-6-5-7-9-15)21-14-18(22)12-10-16(18)23-4-2/h8,16,22H,3-7,9-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine has a molecular weight of 339.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 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-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine is sourced from PubChem (CID 111966153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).