2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine

C9H21N3S — CID 112660655

IUPAC2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine
SMILESCSCCN(C)/C(N)=N/C(C)(C)C
InChIInChI=1S/C9H21N3S/c1-9(2,3)11-8(10)12(4)6-7-13-5/h6-7H2,1-5H3,(H2,10,11)
InChIKeyAALIVYKRZDNTNE-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.39
Rot. Bonds3

About 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine

2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine (PubChem CID 112660655) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine
PubChem CID112660655
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine
SMILESCSCCN(C)/C(N)=N/C(C)(C)C
InChIInChI=1S/C9H21N3S/c1-9(2,3)11-8(10)12(4)6-7-13-5/h6-7H2,1-5H3,(H2,10,11)
InChIKeyAALIVYKRZDNTNE-UHFFFAOYSA-N
XLogP1.39
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine (CID 112660655) is 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine is CSCCN(C)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine?
The InChIKey is AALIVYKRZDNTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-9(2,3)11-8(10)12(4)6-7-13-5/h6-7H2,1-5H3,(H2,10,11).
What are the key properties of 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine?
2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine has a molecular weight of 203.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 112660655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).