1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine

C12H25N3OS — CID 106248123

IUPAC1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
SMILESCSCC(C)(O)C/N=C(\N)NC1CCCCC1
InChIInChI=1S/C12H25N3OS/c1-12(16,9-17-2)8-14-11(13)15-10-6-4-3-5-7-10/h10,16H,3-9H2,1-2H3,(H3,13,14,15)
InChIKeyUYCYLBMDTJYJQM-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.34
Rot. Bonds5

About 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine

1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine (PubChem CID 106248123) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
PubChem CID106248123
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine
SMILESCSCC(C)(O)C/N=C(\N)NC1CCCCC1
InChIInChI=1S/C12H25N3OS/c1-12(16,9-17-2)8-14-11(13)15-10-6-4-3-5-7-10/h10,16H,3-9H2,1-2H3,(H3,13,14,15)
InChIKeyUYCYLBMDTJYJQM-UHFFFAOYSA-N
XLogP1.34
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine (CID 106248123) is 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine is CSCC(C)(O)C/N=C(\N)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
The InChIKey is UYCYLBMDTJYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-12(16,9-17-2)8-14-11(13)15-10-6-4-3-5-7-10/h10,16H,3-9H2,1-2H3,(H3,13,14,15).
What are the key properties of 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine?
1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine has a molecular weight of 259.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 106248123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).