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

C11H24IN3S — CID 120605845

IUPAC1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCSC1(C/N=C(\N)NC(C)(C)C)CCC1.I
InChIInChI=1S/C11H23N3S.HI/c1-10(2,3)14-9(12)13-8-11(15-4)6-5-7-11;/h5-8H2,1-4H3,(H3,12,13,14);1H
InChIKeySBEWKHJRXDCLKQ-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.59
Rot. Bonds3

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

1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 120605845) has the molecular formula C11H24IN3S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID120605845
Molecular FormulaC11H24IN3S
Molecular Weight357.31 g/mol
Exact Mass357.07
IUPAC Name1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCSC1(C/N=C(\N)NC(C)(C)C)CCC1.I
InChIInChI=1S/C11H23N3S.HI/c1-10(2,3)14-9(12)13-8-11(15-4)6-5-7-11;/h5-8H2,1-4H3,(H3,12,13,14);1H
InChIKeySBEWKHJRXDCLKQ-UHFFFAOYSA-N
XLogP2.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide (CID 120605845) is 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide is CSC1(C/N=C(\N)NC(C)(C)C)CCC1.I.
What is the InChIKey of 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is SBEWKHJRXDCLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S.HI/c1-10(2,3)14-9(12)13-8-11(15-4)6-5-7-11;/h5-8H2,1-4H3,(H3,12,13,14);1H.
What are the key properties of 1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 357.31 g/mol, XLogP of 2.59, 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;hydroiodide is sourced from PubChem (CID 120605845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).