1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide

C14H22F2IN3S — CID 111965720

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCSC)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C14H21F2N3S.HI/c1-3-17-14(19-8-9-20-2)18-7-6-11-10-12(15)4-5-13(11)16;/h4-5,10H,3,6-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyGCEABMOZJHQGTH-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.04
Rot. Bonds7

About 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111965720) has the molecular formula C14H22F2IN3S and a molecular weight of 429.32 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111965720
Molecular FormulaC14H22F2IN3S
Molecular Weight429.32 g/mol
Exact Mass429.05
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCSC)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C14H21F2N3S.HI/c1-3-17-14(19-8-9-20-2)18-7-6-11-10-12(15)4-5-13(11)16;/h4-5,10H,3,6-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyGCEABMOZJHQGTH-UHFFFAOYSA-N
XLogP3.04
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
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-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
2-[[[2-(2,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111965774
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111965824
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111965626
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965619
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111989752
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111965389
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111989482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111965720) is 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCSC)NCCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is GCEABMOZJHQGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3S.HI/c1-3-17-14(19-8-9-20-2)18-7-6-11-10-12(15)4-5-13(11)16;/h4-5,10H,3,6-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 429.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111965720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).