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

C8H17N3S — CID 107265837

IUPAC2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine
SMILESC/N=C(\N)NCC1(SC)CCC1
InChIInChI=1S/C8H17N3S/c1-10-7(9)11-6-8(12-2)4-3-5-8/h3-6H2,1-2H3,(H3,9,10,11)
InChIKeyHCELYEVCYZRVNU-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.81
Rot. Bonds3

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

2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine (PubChem CID 107265837) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine
PubChem CID107265837
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine
SMILESC/N=C(\N)NCC1(SC)CCC1
InChIInChI=1S/C8H17N3S/c1-10-7(9)11-6-8(12-2)4-3-5-8/h3-6H2,1-2H3,(H3,9,10,11)
InChIKeyHCELYEVCYZRVNU-UHFFFAOYSA-N
XLogP0.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.81
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 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine (CID 107265837) is 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine is C/N=C(\N)NCC1(SC)CCC1.
What is the InChIKey of 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
The InChIKey is HCELYEVCYZRVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-10-7(9)11-6-8(12-2)4-3-5-8/h3-6H2,1-2H3,(H3,9,10,11).
What are the key properties of 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine?
2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine has a molecular weight of 187.31 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfanylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 107265837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).