1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C11H26N4O2S2 — CID 111627184

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N/C)NCCCCSC
InChIInChI=1S/C11H26N4O2S2/c1-4-19(16,17)15-9-8-14-11(12-2)13-7-5-6-10-18-3/h15H,4-10H2,1-3H3,(H2,12,13,14)
InChIKeyJQCQYZMECDZNJI-UHFFFAOYSA-N
MW310.49 g/mol
LogP0.23
Rot. Bonds10

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627184) has the molecular formula C11H26N4O2S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627184
Molecular FormulaC11H26N4O2S2
Molecular Weight310.49 g/mol
Exact Mass310.15
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N/C)NCCCCSC
InChIInChI=1S/C11H26N4O2S2/c1-4-19(16,17)15-9-8-14-11(12-2)13-7-5-6-10-18-3/h15H,4-10H2,1-3H3,(H2,12,13,14)
InChIKeyJQCQYZMECDZNJI-UHFFFAOYSA-N
XLogP0.23
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111247268
1-(2-ethylbutyl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111890423
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627203
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628338
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111627184) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is CCS(=O)(=O)NCCN/C(=N/C)NCCCCSC.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is JQCQYZMECDZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O2S2/c1-4-19(16,17)15-9-8-14-11(12-2)13-7-5-6-10-18-3/h15H,4-10H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 310.49 g/mol, XLogP of 0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).