1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H21IN4S — CID 111957084

IUPAC1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(C#N)cc2)s1.I
InChIInChI=1S/C17H20N4S.HI/c1-3-15-8-9-16(22-15)12-21-17(19-2)20-11-14-6-4-13(10-18)5-7-14;/h4-9H,3,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyDFSIPLHYBYNYFR-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.67
Rot. Bonds5

About 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111957084) has the molecular formula C17H21IN4S and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111957084
Molecular FormulaC17H21IN4S
Molecular Weight440.35 g/mol
Exact Mass440.05
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(C#N)cc2)s1.I
InChIInChI=1S/C17H20N4S.HI/c1-3-15-8-9-16(22-15)12-21-17(19-2)20-11-14-6-4-13(10-18)5-7-14;/h4-9H,3,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyDFSIPLHYBYNYFR-UHFFFAOYSA-N
XLogP3.67
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.67
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-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956678
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
N-ethyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111956581
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111956711
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111957520
ethyl 4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111956691
N-butyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111957650
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957702
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893167

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111957084) is 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCc2ccc(C#N)cc2)s1.I.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DFSIPLHYBYNYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.HI/c1-3-15-8-9-16(22-15)12-21-17(19-2)20-11-14-6-4-13(10-18)5-7-14;/h4-9H,3,11-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 440.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111957084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).