1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

C16H20F2IN3S — CID 111566702

IUPAC1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1F)NC(C)c1cccs1.I
InChIInChI=1S/C16H19F2N3S.HI/c1-11(14-7-4-10-22-14)21-16(19-2)20-9-8-12-5-3-6-13(17)15(12)18;/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21);1H
InChIKeyQPYPRRWJFOLBCP-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.11
Rot. Bonds5

About 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111566702) has the molecular formula C16H20F2IN3S and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111566702
Molecular FormulaC16H20F2IN3S
Molecular Weight451.32 g/mol
Exact Mass451.04
IUPAC Name1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1F)NC(C)c1cccs1.I
InChIInChI=1S/C16H19F2N3S.HI/c1-11(14-7-4-10-22-14)21-16(19-2)20-9-8-12-5-3-6-13(17)15(12)18;/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21);1H
InChIKeyQPYPRRWJFOLBCP-UHFFFAOYSA-N
XLogP4.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111566736
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111977410
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111331024
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566802
2-methyl-1-(2-piperidin-1-ylethyl)-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 75420962
N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668256
1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111566636
1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566698
2-methyl-1-(2-piperidin-1-ylethyl)-3-(1-thiophen-2-ylethyl)guanidine
CID 75420963
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331003
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111566702) is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccc(F)c1F)NC(C)c1cccs1.I.
What is the InChIKey of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is QPYPRRWJFOLBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3S.HI/c1-11(14-7-4-10-22-14)21-16(19-2)20-9-8-12-5-3-6-13(17)15(12)18;/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111566702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).