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

C18H28FN3OS — CID 111829109

IUPAC1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCSC1(CN/C(=N/C)NCCc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C18H28FN3OS/c1-3-24-18(9-12-23-13-10-18)14-22-17(20-2)21-11-8-15-4-6-16(19)7-5-15/h4-7H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyPIGQZCBJEIJAQT-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.84
Rot. Bonds7

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

1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111829109) has the molecular formula C18H28FN3OS and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111829109
Molecular FormulaC18H28FN3OS
Molecular Weight353.51 g/mol
Exact Mass353.19
IUPAC Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCSC1(CN/C(=N/C)NCCc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C18H28FN3OS/c1-3-24-18(9-12-23-13-10-18)14-22-17(20-2)21-11-8-15-4-6-16(19)7-5-15/h4-7H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyPIGQZCBJEIJAQT-UHFFFAOYSA-N
XLogP2.84
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.84
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'}

Analyze 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111782808
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111829100
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111831091
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829453
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111208186
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111829109) is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is CCSC1(CN/C(=N/C)NCCc2ccc(F)cc2)CCOCC1.
What is the InChIKey of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is PIGQZCBJEIJAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3OS/c1-3-24-18(9-12-23-13-10-18)14-22-17(20-2)21-11-8-15-4-6-16(19)7-5-15/h4-7H,3,8-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 353.51 g/mol, XLogP of 2.84, 7 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]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111829109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).