1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

C20H28IN5S — CID 111516386

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCn2ccc3ccccc32)s1.I
InChIInChI=1S/C20H27N5S.HI/c1-3-17-15-24-19(26-17)9-12-23-20(21-2)22-11-6-13-25-14-10-16-7-4-5-8-18(16)25;/h4-5,7-8,10,14-15H,3,6,9,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyXJYQDOQDSBFNEW-UHFFFAOYSA-N
MW497.45 g/mol
LogP4.08
Rot. Bonds8

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111516386) has the molecular formula C20H28IN5S and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111516386
Molecular FormulaC20H28IN5S
Molecular Weight497.45 g/mol
Exact Mass497.11
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCn2ccc3ccccc32)s1.I
InChIInChI=1S/C20H27N5S.HI/c1-3-17-15-24-19(26-17)9-12-23-20(21-2)22-11-6-13-25-14-10-16-7-4-5-8-18(16)25;/h4-5,7-8,10,14-15H,3,6,9,11-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyXJYQDOQDSBFNEW-UHFFFAOYSA-N
XLogP4.08
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531039
1-(3-indol-1-ylpropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516391
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-naphthalen-1-ylethyl)guanidine
CID 111532979
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
1-(3-indol-1-ylpropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
1-butan-2-yl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110944723
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111514406
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111532098

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 111516386) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCCCn2ccc3ccccc32)s1.I.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is XJYQDOQDSBFNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S.HI/c1-3-17-15-24-19(26-17)9-12-23-20(21-2)22-11-6-13-25-14-10-16-7-4-5-8-18(16)25;/h4-5,7-8,10,14-15H,3,6,9,11-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 497.45 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111516386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).