1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine

C9H19N3OS — CID 120672039

IUPAC1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine
SMILESC/N=C(\NC)NCC1(S(C)=O)CCC1
InChIInChI=1S/C9H19N3OS/c1-10-8(11-2)12-7-9(14(3)13)5-4-6-9/h4-7H2,1-3H3,(H2,10,11,12)
InChIKeyALKJRIVMZWBESX-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.08
Rot. Bonds3

About 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine

1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine (PubChem CID 120672039) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine
PubChem CID120672039
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine
SMILESC/N=C(\NC)NCC1(S(C)=O)CCC1
InChIInChI=1S/C9H19N3OS/c1-10-8(11-2)12-7-9(14(3)13)5-4-6-9/h4-7H2,1-3H3,(H2,10,11,12)
InChIKeyALKJRIVMZWBESX-UHFFFAOYSA-N
XLogP0.08
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.08
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 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine (CID 120672039) is 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine is C/N=C(\NC)NCC1(S(C)=O)CCC1.
What is the InChIKey of 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
The InChIKey is ALKJRIVMZWBESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-10-8(11-2)12-7-9(14(3)13)5-4-6-9/h4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine has a molecular weight of 217.34 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(1-methylsulfinylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 120672039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).