1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C18H27IN4S — CID 111990536

IUPAC1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C18H26N4S.HI/c1-4-19-18(21-13-16-10-11-22(3)14-16)20-12-15(2)23-17-8-6-5-7-9-17;/h5-11,14-15H,4,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyRLHZBWHBHQTUPJ-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.88
Rot. Bonds7

About 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111990536) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111990536
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C18H26N4S.HI/c1-4-19-18(21-13-16-10-11-22(3)14-16)20-12-15(2)23-17-8-6-5-7-9-17;/h5-11,14-15H,4,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyRLHZBWHBHQTUPJ-UHFFFAOYSA-N
XLogP3.88
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.88
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-(2-methylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111966998
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109410964
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 109410965
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677183
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677016
1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111677435
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677184
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986260
N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111677156
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111967566

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111990536) is 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn(C)c1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is RLHZBWHBHQTUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-4-19-18(21-13-16-10-11-22(3)14-16)20-12-15(2)23-17-8-6-5-7-9-17;/h5-11,14-15H,4,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111990536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).