1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine

C9H22N4O2S — CID 111063670

IUPAC1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCNS(C)(=O)=O
InChIInChI=1S/C9H22N4O2S/c1-4-13(5-2)9(10)11-7-6-8-12-16(3,14)15/h12H,4-8H2,1-3H3,(H2,10,11)
InChIKeyBSBRXDVWHQFTLG-UHFFFAOYSA-N
MW250.37 g/mol
LogP-0.42
Rot. Bonds7

About 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine

1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 111063670) has the molecular formula C9H22N4O2S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine
PubChem CID111063670
Molecular FormulaC9H22N4O2S
Molecular Weight250.37 g/mol
Exact Mass250.15
IUPAC Name1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCNS(C)(=O)=O
InChIInChI=1S/C9H22N4O2S/c1-4-13(5-2)9(10)11-7-6-8-12-16(3,14)15/h12H,4-8H2,1-3H3,(H2,10,11)
InChIKeyBSBRXDVWHQFTLG-UHFFFAOYSA-N
XLogP-0.42
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 5-0.42
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 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine (CID 111063670) is 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine is CCN(CC)/C(N)=N/CCCNS(C)(=O)=O.
What is the InChIKey of 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is BSBRXDVWHQFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4O2S/c1-4-13(5-2)9(10)11-7-6-8-12-16(3,14)15/h12H,4-8H2,1-3H3,(H2,10,11).
What are the key properties of 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine?
1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 250.37 g/mol, XLogP of -0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 111063670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).