1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine

C13H20N4O2S — CID 122095671

IUPAC1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine
SMILESCc1cc(C/N=C(\N)NC2CCC2)ccc1S(N)(=O)=O
InChIInChI=1S/C13H20N4O2S/c1-9-7-10(5-6-12(9)20(15,18)19)8-16-13(14)17-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H3,14,16,17)(H2,15,18,19)
InChIKeyDYCRVHKCPKUHTH-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.60
Rot. Bonds4

About 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine

1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine (PubChem CID 122095671) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine
PubChem CID122095671
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine
SMILESCc1cc(C/N=C(\N)NC2CCC2)ccc1S(N)(=O)=O
InChIInChI=1S/C13H20N4O2S/c1-9-7-10(5-6-12(9)20(15,18)19)8-16-13(14)17-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H3,14,16,17)(H2,15,18,19)
InChIKeyDYCRVHKCPKUHTH-UHFFFAOYSA-N
XLogP0.60
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.60
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-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
CID 122095889
1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine
CID 122098577
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
1-cyclohexyl-2-[[4-(dimethylsulfamoyl)phenyl]methyl]guanidine
CID 111071863
2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride
CID 14853437
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
1-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072198
methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate
CID 122095583

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine (CID 122095671) is 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine is Cc1cc(C/N=C(\N)NC2CCC2)ccc1S(N)(=O)=O.
What is the InChIKey of 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is DYCRVHKCPKUHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-9-7-10(5-6-12(9)20(15,18)19)8-16-13(14)17-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H3,14,16,17)(H2,15,18,19).
What are the key properties of 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine?
1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 296.40 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 122095671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).