1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H29FIN3OS — CID 111690057

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H28FN3OS.HI/c1-4-20-17(21-12-15-6-5-14(2)16(19)11-15)22-13-18(24-3)7-9-23-10-8-18;/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyBTYCHLSLYLOCBT-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.72
Rot. Bonds6

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111690057) has the molecular formula C18H29FIN3OS and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111690057
Molecular FormulaC18H29FIN3OS
Molecular Weight481.42 g/mol
Exact Mass481.11
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H28FN3OS.HI/c1-4-20-17(21-12-15-6-5-14(2)16(19)11-15)22-13-18(24-3)7-9-23-10-8-18;/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyBTYCHLSLYLOCBT-UHFFFAOYSA-N
XLogP3.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111520937
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513815
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111690138
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111844755
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111827528
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690141
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846464
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111690057) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCC1(SC)CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BTYCHLSLYLOCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3OS.HI/c1-4-20-17(21-12-15-6-5-14(2)16(19)11-15)22-13-18(24-3)7-9-23-10-8-18;/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).