2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C15H33IN4S — CID 111611597

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCC1)NCC(C)(C)SC.I
InChIInChI=1S/C15H32N4S.HI/c1-15(2,20-4)13-18-14(16-3)17-9-5-6-10-19-11-7-8-12-19;/h5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyLYMIULBDGIQFLA-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.79
Rot. Bonds8

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111611597) has the molecular formula C15H33IN4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111611597
Molecular FormulaC15H33IN4S
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCC1)NCC(C)(C)SC.I
InChIInChI=1S/C15H32N4S.HI/c1-15(2,20-4)13-18-14(16-3)17-9-5-6-10-19-11-7-8-12-19;/h5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyLYMIULBDGIQFLA-UHFFFAOYSA-N
XLogP2.79
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
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

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111610770
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611075
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111611261
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111611210
1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111161553
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-(2-methoxyethyl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110939988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111611597) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCCC1)NCC(C)(C)SC.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is LYMIULBDGIQFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S.HI/c1-15(2,20-4)13-18-14(16-3)17-9-5-6-10-19-11-7-8-12-19;/h5-13H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 428.43 g/mol, XLogP of 2.79, 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-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111611597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).