1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C17H28IN5S — CID 111704387

IUPAC1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C17H27N5S.HI/c1-4-18-17(20-11-15(3)16-6-9-23-13-16)19-7-5-8-22-12-14(2)10-21-22;/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyIOOBJBRFPIGMMN-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.62
Rot. Bonds8

About 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704387) has the molecular formula C17H28IN5S and a molecular weight of 461.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704387
Molecular FormulaC17H28IN5S
Molecular Weight461.42 g/mol
Exact Mass461.11
IUPAC Name1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C17H27N5S.HI/c1-4-18-17(20-11-15(3)16-6-9-23-13-16)19-7-5-8-22-12-14(2)10-21-22;/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyIOOBJBRFPIGMMN-UHFFFAOYSA-N
XLogP3.62
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.62
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

2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702773
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703805
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704596
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704359
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703601
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704339

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704387) is 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCCn1cc(C)cn1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is IOOBJBRFPIGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.HI/c1-4-18-17(20-11-15(3)16-6-9-23-13-16)19-7-5-8-22-12-14(2)10-21-22;/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 461.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).