1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C18H31IN4S — CID 111260796

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCC1CCCN1CC.I
InChIInChI=1S/C18H30N4S.HI/c1-4-19-18(21-14-16-7-6-12-22(16)5-2)20-13-15-8-10-17(23-3)11-9-15;/h8-11,16H,4-7,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyNUKBTJSLIUJKOP-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.57
Rot. Bonds7

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111260796) has the molecular formula C18H31IN4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111260796
Molecular FormulaC18H31IN4S
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCC1CCCN1CC.I
InChIInChI=1S/C18H30N4S.HI/c1-4-19-18(21-14-16-7-6-12-22(16)5-2)20-13-15-8-10-17(23-3)11-9-15;/h8-11,16H,4-7,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyNUKBTJSLIUJKOP-UHFFFAOYSA-N
XLogP3.57
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111261315
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111262543
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111262021
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261821
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111764658
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111262315
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261919
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111261206

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111260796) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(SC)cc1)NCC1CCCN1CC.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NUKBTJSLIUJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S.HI/c1-4-19-18(21-14-16-7-6-12-22(16)5-2)20-13-15-8-10-17(23-3)11-9-15;/h8-11,16H,4-7,12-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 462.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111260796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).