2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C16H33IN4OS — CID 111609983

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)NCC(C)(C)SC)N1CCCC1=O.I
InChIInChI=1S/C16H32N4OS.HI/c1-6-13(20-11-7-8-14(20)21)9-10-18-15(17-4)19-12-16(2,3)22-5;/h13H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeySTJAEWGNZQJRML-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.70
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111609983) has the molecular formula C16H33IN4OS and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111609983
Molecular FormulaC16H33IN4OS
Molecular Weight456.44 g/mol
Exact Mass456.14
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)NCC(C)(C)SC)N1CCCC1=O.I
InChIInChI=1S/C16H32N4OS.HI/c1-6-13(20-11-7-8-14(20)21)9-10-18-15(17-4)19-12-16(2,3)22-5;/h13H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeySTJAEWGNZQJRML-UHFFFAOYSA-N
XLogP2.70
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.70
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-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471883
1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110975976
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111232592
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111209173
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111621848
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111338992
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111938779
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110996954
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111610770
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111214497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111609983) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCC(CCN/C(=N/C)NCC(C)(C)SC)N1CCCC1=O.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is STJAEWGNZQJRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4OS.HI/c1-6-13(20-11-7-8-14(20)21)9-10-18-15(17-4)19-12-16(2,3)22-5;/h13H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 456.44 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111609983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).