1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H30IN5S — CID 111905588

IUPAC1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCSCc1ccc(C)cc1.I
InChIInChI=1S/C19H29N5S.HI/c1-3-20-19(21-10-4-13-24-14-5-11-23-24)22-12-15-25-16-18-8-6-17(2)7-9-18;/h5-9,11,14H,3-4,10,12-13,15-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyPELPEZLOLAXHLE-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.69
Rot. Bonds10

About 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905588) has the molecular formula C19H30IN5S and a molecular weight of 487.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905588
Molecular FormulaC19H30IN5S
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCSCc1ccc(C)cc1.I
InChIInChI=1S/C19H29N5S.HI/c1-3-20-19(21-10-4-13-24-14-5-11-23-24)22-12-15-25-16-18-8-6-17(2)7-9-18;/h5-9,11,14H,3-4,10,12-13,15-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyPELPEZLOLAXHLE-UHFFFAOYSA-N
XLogP3.69
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.69
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-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954812
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111567424
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146551
1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288832
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905543
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111277854
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111649132
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111906356
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111277855
1-ethyl-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905588) is 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCSCc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is PELPEZLOLAXHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S.HI/c1-3-20-19(21-10-4-13-24-14-5-11-23-24)22-12-15-25-16-18-8-6-17(2)7-9-18;/h5-9,11,14H,3-4,10,12-13,15-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 487.46 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).