1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

C11H26N4O2S — CID 55063955

IUPAC1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN(CCC/N=C(\N)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C11H26N4O2S/c1-6-15(18(5,16)17)9-7-8-13-10(12)14-11(2,3)4/h6-9H2,1-5H3,(H3,12,13,14)
InChIKeyYTLNHOLKHXUKRM-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.36
Rot. Bonds6

About 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (PubChem CID 55063955) has the molecular formula C11H26N4O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
PubChem CID55063955
Molecular FormulaC11H26N4O2S
Molecular Weight278.42 g/mol
Exact Mass278.18
IUPAC Name1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN(CCC/N=C(\N)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C11H26N4O2S/c1-6-15(18(5,16)17)9-7-8-13-10(12)14-11(2,3)4/h6-9H2,1-5H3,(H3,12,13,14)
InChIKeyYTLNHOLKHXUKRM-UHFFFAOYSA-N
XLogP0.36
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (CID 55063955) is 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is CCN(CCC/N=C(\N)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The InChIKey is YTLNHOLKHXUKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O2S/c1-6-15(18(5,16)17)9-7-8-13-10(12)14-11(2,3)4/h6-9H2,1-5H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine has a molecular weight of 278.42 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is sourced from PubChem (CID 55063955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).