2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C16H34N4S — CID 111611210

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCCC1C)NCC(C)(C)SC
InChIInChI=1S/C16H34N4S/c1-14-9-6-7-11-20(14)12-8-10-18-15(17-4)19-13-16(2,3)21-5/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyAEXYKJHOGFAZPF-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.56
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111611210) has the molecular formula C16H34N4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111611210
Molecular FormulaC16H34N4S
Molecular Weight314.54 g/mol
Exact Mass314.25
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCCC1C)NCC(C)(C)SC
InChIInChI=1S/C16H34N4S/c1-14-9-6-7-11-20(14)12-8-10-18-15(17-4)19-13-16(2,3)21-5/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyAEXYKJHOGFAZPF-UHFFFAOYSA-N
XLogP2.56
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.56
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'}

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Related Compounds

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370807
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111611597
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111032974
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide
CID 111370601
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111032973
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371547
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111611210) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCCC1C)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is AEXYKJHOGFAZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S/c1-14-9-6-7-11-20(14)12-8-10-18-15(17-4)19-13-16(2,3)21-5/h14H,6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 314.54 g/mol, XLogP of 2.56, 7 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-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111611210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).