2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C17H24IN3S2 — CID 111496171

IUPAC2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H23N3S2.HI/c1-14(22-16-7-4-3-5-8-16)13-20-17(18-2)19-11-10-15-9-6-12-21-15;/h3-9,12,14H,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyVHXMHWPTELDLNN-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.25
Rot. Bonds7

About 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111496171) has the molecular formula C17H24IN3S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111496171
Molecular FormulaC17H24IN3S2
Molecular Weight461.44 g/mol
Exact Mass461.05
IUPAC Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H23N3S2.HI/c1-14(22-16-7-4-3-5-8-16)13-20-17(18-2)19-11-10-15-9-6-12-21-15;/h3-9,12,14H,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyVHXMHWPTELDLNN-UHFFFAOYSA-N
XLogP4.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.25
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

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351024
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111677222
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111496171) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is VHXMHWPTELDLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S2.HI/c1-14(22-16-7-4-3-5-8-16)13-20-17(18-2)19-11-10-15-9-6-12-21-15;/h3-9,12,14H,10-11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 461.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111496171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).