1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine

C8H20N4O3S — CID 104882655

IUPAC1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine
SMILESCOCC(C)N/C(=N/CCS(C)(=O)=O)NN
InChIInChI=1S/C8H20N4O3S/c1-7(6-15-2)11-8(12-9)10-4-5-16(3,13)14/h7H,4-6,9H2,1-3H3,(H2,10,11,12)
InChIKeyKNOJWFHARXMWLI-UHFFFAOYSA-N
MW252.34 g/mol
LogP-1.53
Rot. Bonds6

About 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine

1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine (PubChem CID 104882655) has the molecular formula C8H20N4O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine
PubChem CID104882655
Molecular FormulaC8H20N4O3S
Molecular Weight252.34 g/mol
Exact Mass252.13
IUPAC Name1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine
SMILESCOCC(C)N/C(=N/CCS(C)(=O)=O)NN
InChIInChI=1S/C8H20N4O3S/c1-7(6-15-2)11-8(12-9)10-4-5-16(3,13)14/h7H,4-6,9H2,1-3H3,(H2,10,11,12)
InChIKeyKNOJWFHARXMWLI-UHFFFAOYSA-N
XLogP-1.53
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine (CID 104882655) is 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine is COCC(C)N/C(=N/CCS(C)(=O)=O)NN.
What is the InChIKey of 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine?
The InChIKey is KNOJWFHARXMWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4O3S/c1-7(6-15-2)11-8(12-9)10-4-5-16(3,13)14/h7H,4-6,9H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine?
1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine has a molecular weight of 252.34 g/mol, XLogP of -1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-methoxypropan-2-yl)-2-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 104882655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).