1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine

C14H22N4O2S — CID 122098577

IUPAC1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCNS(=O)(=O)c1cccc(C/N=C(\N)NC2CCC2)c1
InChIInChI=1S/C14H22N4O2S/c1-2-17-21(19,20)13-8-3-5-11(9-13)10-16-14(15)18-12-6-4-7-12/h3,5,8-9,12,17H,2,4,6-7,10H2,1H3,(H3,15,16,18)
InChIKeyIMQBHNLEWIDMEH-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.94
Rot. Bonds6

About 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine

1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 122098577) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID122098577
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine
SMILESCCNS(=O)(=O)c1cccc(C/N=C(\N)NC2CCC2)c1
InChIInChI=1S/C14H22N4O2S/c1-2-17-21(19,20)13-8-3-5-11(9-13)10-16-14(15)18-12-6-4-7-12/h3,5,8-9,12,17H,2,4,6-7,10H2,1H3,(H3,15,16,18)
InChIKeyIMQBHNLEWIDMEH-UHFFFAOYSA-N
XLogP0.94
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.94
H-Bond Donors ≤ 53
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-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811713
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-cyclopentyl-3-ethyl-2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 110992232
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 122095671
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818
1-cyclohexyl-3-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110958336
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
CID 122095889
1-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072198

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine (CID 122098577) is 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine is CCNS(=O)(=O)c1cccc(C/N=C(\N)NC2CCC2)c1.
What is the InChIKey of 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is IMQBHNLEWIDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-2-17-21(19,20)13-8-3-5-11(9-13)10-16-14(15)18-12-6-4-7-12/h3,5,8-9,12,17H,2,4,6-7,10H2,1H3,(H3,15,16,18).
What are the key properties of 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine?
1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 310.42 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 122098577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).