1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine

C13H20N4O2S — CID 120603078

IUPAC1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine
SMILESCS(=O)(=O)c1cccnc1C/N=C(\N)NCC1CCC1
InChIInChI=1S/C13H20N4O2S/c1-20(18,19)12-6-3-7-15-11(12)9-17-13(14)16-8-10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H3,14,16,17)
InChIKeyXTGBMQPMZIZSKK-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.69
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine

1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine (PubChem CID 120603078) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine
PubChem CID120603078
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine
SMILESCS(=O)(=O)c1cccnc1C/N=C(\N)NCC1CCC1
InChIInChI=1S/C13H20N4O2S/c1-20(18,19)12-6-3-7-15-11(12)9-17-13(14)16-8-10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H3,14,16,17)
InChIKeyXTGBMQPMZIZSKK-UHFFFAOYSA-N
XLogP0.69
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine (CID 120603078) is 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine is CS(=O)(=O)c1cccnc1C/N=C(\N)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine?
The InChIKey is XTGBMQPMZIZSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-20(18,19)12-6-3-7-15-11(12)9-17-13(14)16-8-10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H3,14,16,17).
What are the key properties of 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine?
1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine has a molecular weight of 296.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 120603078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).