1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine

C11H21N3O2S — CID 119118287

IUPAC1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESN/C(=N\CC1CCS(=O)(=O)C1)NCC1CCC1
InChIInChI=1S/C11H21N3O2S/c12-11(13-6-9-2-1-3-9)14-7-10-4-5-17(15,16)8-10/h9-10H,1-8H2,(H3,12,13,14)
InChIKeyGJVLOGBLMAZQPR-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.13
Rot. Bonds4

About 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine

1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (PubChem CID 119118287) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
PubChem CID119118287
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESN/C(=N\CC1CCS(=O)(=O)C1)NCC1CCC1
InChIInChI=1S/C11H21N3O2S/c12-11(13-6-9-2-1-3-9)14-7-10-4-5-17(15,16)8-10/h9-10H,1-8H2,(H3,12,13,14)
InChIKeyGJVLOGBLMAZQPR-UHFFFAOYSA-N
XLogP0.13
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.13
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-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 64866444
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802070
2-(cyclobutylmethyl)-1-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086790
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111802069
1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 119146127
1-(cyclobutylmethyl)-2-[(3-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 120663205
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208
2-(cyclobutylmethyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077544
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (CID 119118287) is 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is N/C(=N\CC1CCS(=O)(=O)C1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The InChIKey is GJVLOGBLMAZQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c12-11(13-6-9-2-1-3-9)14-7-10-4-5-17(15,16)8-10/h9-10H,1-8H2,(H3,12,13,14).
What are the key properties of 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine has a molecular weight of 259.37 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 119118287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).