1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C16H27N3O2S — CID 111831091

IUPAC1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCSC1(CN/C(=N/C)NCCc2ccco2)CCOCC1
InChIInChI=1S/C16H27N3O2S/c1-3-22-16(7-11-20-12-8-16)13-19-15(17-2)18-9-6-14-5-4-10-21-14/h4-5,10H,3,6-9,11-13H2,1-2H3,(H2,17,18,19)
InChIKeyWNGQYNNAJRMXCZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.29
Rot. Bonds7

About 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111831091) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111831091
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCSC1(CN/C(=N/C)NCCc2ccco2)CCOCC1
InChIInChI=1S/C16H27N3O2S/c1-3-22-16(7-11-20-12-8-16)13-19-15(17-2)18-9-6-14-5-4-10-21-14/h4-5,10H,3,6-9,11-13H2,1-2H3,(H2,17,18,19)
InChIKeyWNGQYNNAJRMXCZ-UHFFFAOYSA-N
XLogP2.29
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.29
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'}

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Related Compounds

1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111829109
1-[2-(furan-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119148733
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354194
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111355012
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829453
1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119149758
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111355359
1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110050571
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827035
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111831091) is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is CCSC1(CN/C(=N/C)NCCc2ccco2)CCOCC1.
What is the InChIKey of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is WNGQYNNAJRMXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-3-22-16(7-11-20-12-8-16)13-19-15(17-2)18-9-6-14-5-4-10-21-14/h4-5,10H,3,6-9,11-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 325.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111831091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).