1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine

C11H25N3S — CID 104920856

IUPAC1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine
SMILESCSCCCCC/N=C(\N)NC(C)(C)C
InChIInChI=1S/C11H25N3S/c1-11(2,3)14-10(12)13-8-6-5-7-9-15-4/h5-9H2,1-4H3,(H3,12,13,14)
InChIKeyKGWPFSGAQRVKID-UHFFFAOYSA-N
MW231.41 g/mol
LogP2.22
Rot. Bonds6

About 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine

1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine (PubChem CID 104920856) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine
PubChem CID104920856
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine
SMILESCSCCCCC/N=C(\N)NC(C)(C)C
InChIInChI=1S/C11H25N3S/c1-11(2,3)14-10(12)13-8-6-5-7-9-15-4/h5-9H2,1-4H3,(H3,12,13,14)
InChIKeyKGWPFSGAQRVKID-UHFFFAOYSA-N
XLogP2.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-methylsulfanylpentyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine (CID 104920856) is 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine is CSCCCCC/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine?
The InChIKey is KGWPFSGAQRVKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-11(2,3)14-10(12)13-8-6-5-7-9-15-4/h5-9H2,1-4H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine?
1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine has a molecular weight of 231.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(5-methylsulfanylpentyl)guanidine is sourced from PubChem (CID 104920856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).