1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine

C11H23N3S — CID 107265911

IUPAC1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine
SMILESCSC1(C/N=C(\N)NC(C)(C)C)CCC1
InChIInChI=1S/C11H23N3S/c1-10(2,3)14-9(12)13-8-11(15-4)6-5-7-11/h5-8H2,1-4H3,(H3,12,13,14)
InChIKeyMIJXZSSRFYCFBE-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.97
Rot. Bonds3

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

1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine (PubChem CID 107265911) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine
PubChem CID107265911
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine
SMILESCSC1(C/N=C(\N)NC(C)(C)C)CCC1
InChIInChI=1S/C11H23N3S/c1-10(2,3)14-9(12)13-8-11(15-4)6-5-7-11/h5-8H2,1-4H3,(H3,12,13,14)
InChIKeyMIJXZSSRFYCFBE-UHFFFAOYSA-N
XLogP1.97
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.97
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-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine (CID 107265911) is 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine is CSC1(C/N=C(\N)NC(C)(C)C)CCC1.
What is the InChIKey of 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The InChIKey is MIJXZSSRFYCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-10(2,3)14-9(12)13-8-11(15-4)6-5-7-11/h5-8H2,1-4H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine has a molecular weight of 229.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 107265911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).