1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

C18H29N3OS — CID 111829453

IUPAC1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESCCSC1(CN/C(=N/C)NCc2ccc(C)cc2)CCOCC1
InChIInChI=1S/C18H29N3OS/c1-4-23-18(9-11-22-12-10-18)14-21-17(19-3)20-13-16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyGJQKFXXUYDGSND-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.96
Rot. Bonds6

About 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111829453) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111829453
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESCCSC1(CN/C(=N/C)NCc2ccc(C)cc2)CCOCC1
InChIInChI=1S/C18H29N3OS/c1-4-23-18(9-11-22-12-10-18)14-21-17(19-3)20-13-16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyGJQKFXXUYDGSND-UHFFFAOYSA-N
XLogP2.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.96
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'}

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513285
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111829109
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109430142
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520942
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111831091
2-benzyl-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine
CID 111826052
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111827528
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827035
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 111829453) is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is CCSC1(CN/C(=N/C)NCc2ccc(C)cc2)CCOCC1.
What is the InChIKey of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is GJQKFXXUYDGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-4-23-18(9-11-22-12-10-18)14-21-17(19-3)20-13-16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 335.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111829453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).