1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C16H24ClIN6S — CID 111372128

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C16H23ClN6S.HI/c1-3-18-16(20-11-15-22-21-12-23(15)4-2)19-9-10-24-14-7-5-13(17)6-8-14;/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyVBNAJNFALMEBDJ-UHFFFAOYSA-N
MW494.83 g/mol
LogP3.42
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111372128) has the molecular formula C16H24ClIN6S and a molecular weight of 494.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111372128
Molecular FormulaC16H24ClIN6S
Molecular Weight494.83 g/mol
Exact Mass494.05
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C16H23ClN6S.HI/c1-3-18-16(20-11-15-22-21-12-23(15)4-2)19-9-10-24-14-7-5-13(17)6-8-14;/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyVBNAJNFALMEBDJ-UHFFFAOYSA-N
XLogP3.42
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311087
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708324
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786231
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111372134
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111372146
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518112
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111247650
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276957
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111372128) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCCSc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is VBNAJNFALMEBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6S.HI/c1-3-18-16(20-11-15-22-21-12-23(15)4-2)19-9-10-24-14-7-5-13(17)6-8-14;/h5-8,12H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 494.83 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111372128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).