1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine

C14H31N3O2S — CID 111173741

IUPAC1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESCCS(=O)(=O)CCN/C(=N/C)NC(C)CCCC(C)C
InChIInChI=1S/C14H31N3O2S/c1-6-20(18,19)11-10-16-14(15-5)17-13(4)9-7-8-12(2)3/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyVVSGHAVLZQZCAI-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.80
Rot. Bonds9

About 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine

1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine (PubChem CID 111173741) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
PubChem CID111173741
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESCCS(=O)(=O)CCN/C(=N/C)NC(C)CCCC(C)C
InChIInChI=1S/C14H31N3O2S/c1-6-20(18,19)11-10-16-14(15-5)17-13(4)9-7-8-12(2)3/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyVVSGHAVLZQZCAI-UHFFFAOYSA-N
XLogP1.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.80
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'}

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Related Compounds

1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173843
1-(2-ethylsulfonylethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234643
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
2-methyl-1-(6-methylheptan-2-yl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111172967
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111225532
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111247040

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine (CID 111173741) is 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine is CCS(=O)(=O)CCN/C(=N/C)NC(C)CCCC(C)C.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The InChIKey is VVSGHAVLZQZCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-6-20(18,19)11-10-16-14(15-5)17-13(4)9-7-8-12(2)3/h12-13H,6-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine?
1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine has a molecular weight of 305.49 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111173741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).