1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C15H21ClIN5S — CID 111372134

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C15H20ClN5S.HI/c1-2-17-15(19-11-13-7-8-20-21-13)18-9-10-22-14-5-3-12(16)4-6-14;/h3-8H,2,9-11H2,1H3,(H,20,21)(H2,17,18,19);1H
InChIKeyODUOUBGHBOURPS-UHFFFAOYSA-N
MW465.79 g/mol
LogP3.53
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111372134) has the molecular formula C15H21ClIN5S and a molecular weight of 465.79 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111372134
Molecular FormulaC15H21ClIN5S
Molecular Weight465.79 g/mol
Exact Mass465.03
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C15H20ClN5S.HI/c1-2-17-15(19-11-13-7-8-20-21-13)18-9-10-22-14-5-3-12(16)4-6-14;/h3-8H,2,9-11H2,1H3,(H,20,21)(H2,17,18,19);1H
InChIKeyODUOUBGHBOURPS-UHFFFAOYSA-N
XLogP3.53
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111372146
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708324
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111549234
1-ethyl-3-(2-phenylethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111135778
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111372128
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797072
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109492429
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193819
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786231
4-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111371988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111372134) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCCSc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is ODUOUBGHBOURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5S.HI/c1-2-17-15(19-11-13-7-8-20-21-13)18-9-10-22-14-5-3-12(16)4-6-14;/h3-8H,2,9-11H2,1H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 465.79 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111372134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).