1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine

C8H20N4O2S — CID 62358813

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
SMILESCCN(CCCN/C(N)=N/C)S(C)(=O)=O
InChIInChI=1S/C8H20N4O2S/c1-4-12(15(3,13)14)7-5-6-11-8(9)10-2/h4-7H2,1-3H3,(H3,9,10,11)
InChIKeyCCKBCLKRETXXCI-UHFFFAOYSA-N
MW236.34 g/mol
LogP-0.81
Rot. Bonds6

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine (PubChem CID 62358813) has the molecular formula C8H20N4O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
PubChem CID62358813
Molecular FormulaC8H20N4O2S
Molecular Weight236.34 g/mol
Exact Mass236.13
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
SMILESCCN(CCCN/C(N)=N/C)S(C)(=O)=O
InChIInChI=1S/C8H20N4O2S/c1-4-12(15(3,13)14)7-5-6-11-8(9)10-2/h4-7H2,1-3H3,(H3,9,10,11)
InChIKeyCCKBCLKRETXXCI-UHFFFAOYSA-N
XLogP-0.81
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.81
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-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine (CID 62358813) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine is CCN(CCCN/C(N)=N/C)S(C)(=O)=O.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The InChIKey is CCKBCLKRETXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4O2S/c1-4-12(15(3,13)14)7-5-6-11-8(9)10-2/h4-7H2,1-3H3,(H3,9,10,11).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine has a molecular weight of 236.34 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 62358813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).