1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine

C18H31N3O2S — CID 110976251

IUPAC1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CC(C)CSc1ccccc1OC)NCCCOC
InChIInChI=1S/C18H31N3O2S/c1-5-19-18(20-11-8-12-22-3)21-13-15(2)14-24-17-10-7-6-9-16(17)23-4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyMFTDCJZLFBBMKA-UHFFFAOYSA-N
MW353.53 g/mol
LogP3.02
Rot. Bonds11

About 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine

1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine (PubChem CID 110976251) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine
PubChem CID110976251
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CC(C)CSc1ccccc1OC)NCCCOC
InChIInChI=1S/C18H31N3O2S/c1-5-19-18(20-11-8-12-22-3)21-13-15(2)14-24-17-10-7-6-9-16(17)23-4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyMFTDCJZLFBBMKA-UHFFFAOYSA-N
XLogP3.02
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
CID 111101742
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111190208
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494389
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956557
1-ethyl-3-(5-methoxypentyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686336
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975350
2-(2,2-diphenylethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111356952
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650351

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine (CID 110976251) is 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine is CCN/C(=N\CC(C)CSc1ccccc1OC)NCCCOC.
What is the InChIKey of 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine?
The InChIKey is MFTDCJZLFBBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-5-19-18(20-11-8-12-22-3)21-13-15(2)14-24-17-10-7-6-9-16(17)23-4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine?
1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine has a molecular weight of 353.53 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 110976251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).