2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C15H34N4S — CID 111611158

IUPAC2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCC(C)(C)SC
InChIInChI=1S/C15H34N4S/c1-9-16-13(18-11-15(4,5)20-8)17-10-14(2,3)12-19(6)7/h9-12H2,1-8H3,(H2,16,17,18)
InChIKeyXPLYIVLIIUEUDS-UHFFFAOYSA-N
MW302.53 g/mol
LogP2.27
Rot. Bonds8

About 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111611158) has the molecular formula C15H34N4S and a molecular weight of 302.53 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111611158
Molecular FormulaC15H34N4S
Molecular Weight302.53 g/mol
Exact Mass302.25
IUPAC Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCC(C)(C)SC
InChIInChI=1S/C15H34N4S/c1-9-16-13(18-11-15(4,5)20-8)17-10-14(2,3)12-19(6)7/h9-12H2,1-8H3,(H2,16,17,18)
InChIKeyXPLYIVLIIUEUDS-UHFFFAOYSA-N
XLogP2.27
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 52.27
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-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
CID 111149385
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894898
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658267
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111661039
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611507
1-cyclohexyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110958151
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610469
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256298
3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111609393
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410324
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
CID 111609594
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354755

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111611158) is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)(C)CN(C)C)NCC(C)(C)SC.
What is the InChIKey of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is XPLYIVLIIUEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4S/c1-9-16-13(18-11-15(4,5)20-8)17-10-14(2,3)12-19(6)7/h9-12H2,1-8H3,(H2,16,17,18).
What are the key properties of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 302.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111611158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).