1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine

C13H25N3OS — CID 120672051

IUPAC1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine
SMILESCS(=O)C1(C/N=C(\N)NC2CCCCC2)CCC1
InChIInChI=1S/C13H25N3OS/c1-18(17)13(8-5-9-13)10-15-12(14)16-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H3,14,15,16)
InChIKeyCYNMWNBTGZDIIW-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.52
Rot. Bonds4

About 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine

1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine (PubChem CID 120672051) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine
PubChem CID120672051
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine
SMILESCS(=O)C1(C/N=C(\N)NC2CCCCC2)CCC1
InChIInChI=1S/C13H25N3OS/c1-18(17)13(8-5-9-13)10-15-12(14)16-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H3,14,15,16)
InChIKeyCYNMWNBTGZDIIW-UHFFFAOYSA-N
XLogP1.52
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.52
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-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine (CID 120672051) is 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine is CS(=O)C1(C/N=C(\N)NC2CCCCC2)CCC1.
What is the InChIKey of 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
The InChIKey is CYNMWNBTGZDIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-18(17)13(8-5-9-13)10-15-12(14)16-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H3,14,15,16).
What are the key properties of 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine?
1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine has a molecular weight of 271.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 120672051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).