2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine

C7H17N3O2S2 — CID 138563158

IUPAC2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine
SMILESC/N=C(\NCCCSC)NS(C)(=O)=O
InChIInChI=1S/C7H17N3O2S2/c1-8-7(10-14(3,11)12)9-5-4-6-13-2/h4-6H2,1-3H3,(H2,8,9,10)
InChIKeyYOSJYWBIQISROX-UHFFFAOYSA-N
MW239.37 g/mol
LogP-0.14
Rot. Bonds5

About 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine

2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine (PubChem CID 138563158) has the molecular formula C7H17N3O2S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine
PubChem CID138563158
Molecular FormulaC7H17N3O2S2
Molecular Weight239.37 g/mol
Exact Mass239.08
IUPAC Name2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine
SMILESC/N=C(\NCCCSC)NS(C)(=O)=O
InChIInChI=1S/C7H17N3O2S2/c1-8-7(10-14(3,11)12)9-5-4-6-13-2/h4-6H2,1-3H3,(H2,8,9,10)
InChIKeyYOSJYWBIQISROX-UHFFFAOYSA-N
XLogP-0.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine (CID 138563158) is 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine is C/N=C(\NCCCSC)NS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine?
The InChIKey is YOSJYWBIQISROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O2S2/c1-8-7(10-14(3,11)12)9-5-4-6-13-2/h4-6H2,1-3H3,(H2,8,9,10).
What are the key properties of 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine?
2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine has a molecular weight of 239.37 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylpropyl)-3-methylsulfonylguanidine is sourced from PubChem (CID 138563158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).