1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine

C16H19N3O2S — CID 19089225

IUPAC1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine
SMILESCN(C)/C(N)=N/c1ccccc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H19N3O2S/c1-19(2)16(17)18-15-10-5-4-9-14(15)12-7-6-8-13(11-12)22(3,20)21/h4-11H,1-3H3,(H2,17,18)
InChIKeyYKYSIRVYPPGALJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.26
Rot. Bonds3

About 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine

1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine (PubChem CID 19089225) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine.

Molecular Properties

Compound Name1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine
PubChem CID19089225
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine
SMILESCN(C)/C(N)=N/c1ccccc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H19N3O2S/c1-19(2)16(17)18-15-10-5-4-9-14(15)12-7-6-8-13(11-12)22(3,20)21/h4-11H,1-3H3,(H2,17,18)
InChIKeyYKYSIRVYPPGALJ-UHFFFAOYSA-N
XLogP2.26
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine?
The IUPAC name of 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine (CID 19089225) is 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine.
What is the SMILES notation for 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine?
The canonical SMILES for 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine is CN(C)/C(N)=N/c1ccccc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine?
The InChIKey is YKYSIRVYPPGALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-19(2)16(17)18-15-10-5-4-9-14(15)12-7-6-8-13(11-12)22(3,20)21/h4-11H,1-3H3,(H2,17,18).
What are the key properties of 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine?
1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine has a molecular weight of 317.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine is sourced from PubChem (CID 19089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).