1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide

C13H21FIN3S — CID 111811915

IUPAC1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCSc1ccc(F)cc1.I
InChIInChI=1S/C13H20FN3S.HI/c1-3-17(4-2)13(15)16-9-10-18-12-7-5-11(14)6-8-12;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16);1H
InChIKeyWFEOGKGITXSLEP-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.19
Rot. Bonds6

About 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide

1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide (PubChem CID 111811915) has the molecular formula C13H21FIN3S and a molecular weight of 397.30 g/mol. Its IUPAC name is 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
PubChem CID111811915
Molecular FormulaC13H21FIN3S
Molecular Weight397.30 g/mol
Exact Mass397.05
IUPAC Name1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCSc1ccc(F)cc1.I
InChIInChI=1S/C13H20FN3S.HI/c1-3-17(4-2)13(15)16-9-10-18-12-7-5-11(14)6-8-12;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16);1H
InChIKeyWFEOGKGITXSLEP-UHFFFAOYSA-N
XLogP3.19
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine
CID 111033060
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111811890
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111056502
N-[2-[[amino(diethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111091948
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
2-[[amino(diethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089290
2-(4-fluorophenyl)sulfanyl-N'-propylethanimidamide
CID 66065534
N'-ethyl-2-(4-fluorophenyl)sulfanylethanimidamide
CID 66065533
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111811893
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide (CID 111811915) is 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CCSc1ccc(F)cc1.I.
What is the InChIKey of 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
The InChIKey is WFEOGKGITXSLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3S.HI/c1-3-17(4-2)13(15)16-9-10-18-12-7-5-11(14)6-8-12;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16);1H.
What are the key properties of 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide?
1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide has a molecular weight of 397.30 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111811915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).