1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine

C12H17N3O2S — CID 62364011

IUPAC1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCS(=O)(=O)c1ccc(C/N=C(\N)NC2CC2)cc1
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)11-6-2-9(3-7-11)8-14-12(13)15-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H3,13,14,15)
InChIKeyXLUIXWOHLDOFDR-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.66
Rot. Bonds4

About 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine

1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 62364011) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID62364011
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCS(=O)(=O)c1ccc(C/N=C(\N)NC2CC2)cc1
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)11-6-2-9(3-7-11)8-14-12(13)15-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H3,13,14,15)
InChIKeyXLUIXWOHLDOFDR-UHFFFAOYSA-N
XLogP0.66
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
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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Related Compounds

1-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072198
1-cyclohexyl-2-[[4-(dimethylsulfamoyl)phenyl]methyl]guanidine
CID 111071863
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-cyclopropyl-2-(pyridin-4-ylmethyl)guanidine
CID 62362184
4-[[[amino-(cyclopropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110914653
1-cyclopentyl-2-[[4-[(4-fluorophenyl)sulfamoyl]phenyl]methyl]guanidine
CID 119164154
2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110911948
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111805015
2-benzyl-1-(4-methylsulfonylphenyl)guanidine
CID 130567654
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
1-cyclopropyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110915054
1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 83035929

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine (CID 62364011) is 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine is CS(=O)(=O)c1ccc(C/N=C(\N)NC2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is XLUIXWOHLDOFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18(16,17)11-6-2-9(3-7-11)8-14-12(13)15-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H3,13,14,15).
What are the key properties of 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 267.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 62364011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).