1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine

C12H25N3O2S — CID 122099394

IUPAC1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1(CS(C)(=O)=O)CCC1
InChIInChI=1S/C12H25N3O2S/c1-11(2,3)15-10(13)14-8-12(6-5-7-12)9-18(4,16)17/h5-9H2,1-4H3,(H3,13,14,15)
InChIKeyCZZWPBWPDYDXAM-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.90
Rot. Bonds4

About 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine

1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine (PubChem CID 122099394) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
PubChem CID122099394
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1(CS(C)(=O)=O)CCC1
InChIInChI=1S/C12H25N3O2S/c1-11(2,3)15-10(13)14-8-12(6-5-7-12)9-18(4,16)17/h5-9H2,1-4H3,(H3,13,14,15)
InChIKeyCZZWPBWPDYDXAM-UHFFFAOYSA-N
XLogP0.90
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.90
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'}

Analyze 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine (CID 122099394) is 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine is CC(C)(C)N/C(N)=N/CC1(CS(C)(=O)=O)CCC1.
What is the InChIKey of 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The InChIKey is CZZWPBWPDYDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-11(2,3)15-10(13)14-8-12(6-5-7-12)9-18(4,16)17/h5-9H2,1-4H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine has a molecular weight of 275.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine is sourced from PubChem (CID 122099394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).