1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine

C7H18N4O2S — CID 104886692

IUPAC1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine
SMILESCC/N=C(\NN)NC(C)CS(C)(=O)=O
InChIInChI=1S/C7H18N4O2S/c1-4-9-7(11-8)10-6(2)5-14(3,12)13/h6H,4-5,8H2,1-3H3,(H2,9,10,11)
InChIKeyLSPXUYFVRXDWFM-UHFFFAOYSA-N
MW222.31 g/mol
LogP-1.15
Rot. Bonds4

About 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine

1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine (PubChem CID 104886692) has the molecular formula C7H18N4O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine
PubChem CID104886692
Molecular FormulaC7H18N4O2S
Molecular Weight222.31 g/mol
Exact Mass222.12
IUPAC Name1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine
SMILESCC/N=C(\NN)NC(C)CS(C)(=O)=O
InChIInChI=1S/C7H18N4O2S/c1-4-9-7(11-8)10-6(2)5-14(3,12)13/h6H,4-5,8H2,1-3H3,(H2,9,10,11)
InChIKeyLSPXUYFVRXDWFM-UHFFFAOYSA-N
XLogP-1.15
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine?
The IUPAC name of 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine (CID 104886692) is 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine.
What is the SMILES notation for 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine?
The canonical SMILES for 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine is CC/N=C(\NN)NC(C)CS(C)(=O)=O.
What is the InChIKey of 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine?
The InChIKey is LSPXUYFVRXDWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N4O2S/c1-4-9-7(11-8)10-6(2)5-14(3,12)13/h6H,4-5,8H2,1-3H3,(H2,9,10,11).
What are the key properties of 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine?
1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine has a molecular weight of 222.31 g/mol, XLogP of -1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-ethyl-3-(1-methylsulfonylpropan-2-yl)guanidine is sourced from PubChem (CID 104886692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).