1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine

C16H25N3O3S — CID 111815970

IUPAC1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(S(C)(=O)=O)CCOCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-12-8-13(2)10-14(9-12)19-15(17)18-11-16(23(3,20)21)4-6-22-7-5-16/h8-10H,4-7,11H2,1-3H3,(H3,17,18,19)
InChIKeyTVNVGKSPRJNKFO-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.62
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine

1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine (PubChem CID 111815970) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
PubChem CID111815970
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(S(C)(=O)=O)CCOCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-12-8-13(2)10-14(9-12)19-15(17)18-11-16(23(3,20)21)4-6-22-7-5-16/h8-10H,4-7,11H2,1-3H3,(H3,17,18,19)
InChIKeyTVNVGKSPRJNKFO-UHFFFAOYSA-N
XLogP1.62
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973782
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363
2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
CID 120973744
1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 120605900
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 122099503
1-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023507

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine (CID 111815970) is 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CC2(S(C)(=O)=O)CCOCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
The InChIKey is TVNVGKSPRJNKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12-8-13(2)10-14(9-12)19-15(17)18-11-16(23(3,20)21)4-6-22-7-5-16/h8-10H,4-7,11H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine has a molecular weight of 339.46 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111815970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).