1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine

C9H19N3S — CID 107265914

IUPAC1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine
SMILESCCN/C(N)=N/CC1(SC)CCC1
InChIInChI=1S/C9H19N3S/c1-3-11-8(10)12-7-9(13-2)5-4-6-9/h3-7H2,1-2H3,(H3,10,11,12)
InChIKeySOKMEPWCFUMZBX-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.20
Rot. Bonds4

About 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine

1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine (PubChem CID 107265914) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine
PubChem CID107265914
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine
SMILESCCN/C(N)=N/CC1(SC)CCC1
InChIInChI=1S/C9H19N3S/c1-3-11-8(10)12-7-9(13-2)5-4-6-9/h3-7H2,1-2H3,(H3,10,11,12)
InChIKeySOKMEPWCFUMZBX-UHFFFAOYSA-N
XLogP1.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine (CID 107265914) is 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine is CCN/C(N)=N/CC1(SC)CCC1.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The InChIKey is SOKMEPWCFUMZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-3-11-8(10)12-7-9(13-2)5-4-6-9/h3-7H2,1-2H3,(H3,10,11,12).
What are the key properties of 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine has a molecular weight of 201.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 107265914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).