1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine

C6H16N4O2S — CID 104882080

IUPAC1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NN)NCCCS(C)(=O)=O
InChIInChI=1S/C6H16N4O2S/c1-8-6(10-7)9-4-3-5-13(2,11)12/h3-5,7H2,1-2H3,(H2,8,9,10)
InChIKeyFZMQOZGKLGTPFR-UHFFFAOYSA-N
MW208.29 g/mol
LogP-1.54
Rot. Bonds4

About 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine

1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 104882080) has the molecular formula C6H16N4O2S and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID104882080
Molecular FormulaC6H16N4O2S
Molecular Weight208.29 g/mol
Exact Mass208.10
IUPAC Name1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NN)NCCCS(C)(=O)=O
InChIInChI=1S/C6H16N4O2S/c1-8-6(10-7)9-4-3-5-13(2,11)12/h3-5,7H2,1-2H3,(H2,8,9,10)
InChIKeyFZMQOZGKLGTPFR-UHFFFAOYSA-N
XLogP-1.54
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 104882080) is 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NN)NCCCS(C)(=O)=O.
What is the InChIKey of 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is FZMQOZGKLGTPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N4O2S/c1-8-6(10-7)9-4-3-5-13(2,11)12/h3-5,7H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 208.29 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 104882080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).