1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine

C17H29N3OS — CID 111345295

IUPAC1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCCSC
InChIInChI=1S/C17H29N3OS/c1-5-18-17(19-9-10-22-4)20-12-15-7-6-8-16(11-15)21-13-14(2)3/h6-8,11,14H,5,9-10,12-13H2,1-4H3,(H2,18,19,20)
InChIKeyUYOOBLBCDJYPCJ-UHFFFAOYSA-N
MW323.51 g/mol
LogP3.14
Rot. Bonds9

About 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine

1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345295) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345295
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCCSC
InChIInChI=1S/C17H29N3OS/c1-5-18-17(19-9-10-22-4)20-12-15-7-6-8-16(11-15)21-13-14(2)3/h6-8,11,14H,5,9-10,12-13H2,1-4H3,(H2,18,19,20)
InChIKeyUYOOBLBCDJYPCJ-UHFFFAOYSA-N
XLogP3.14
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346058
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344686
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111228181
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614495
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906747
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474490
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400819
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111346281
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111190300

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine (CID 111345295) is 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\Cc1cccc(OCC(C)C)c1)NCCSC.
What is the InChIKey of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is UYOOBLBCDJYPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-5-18-17(19-9-10-22-4)20-12-15-7-6-8-16(11-15)21-13-14(2)3/h6-8,11,14H,5,9-10,12-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 323.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).