1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide

C13H21IN4O2S — CID 110917458

IUPAC1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccc(S(=O)(=O)NC2CC2)cc1.I
InChIInChI=1S/C13H20N4O2S.HI/c1-14-13(15-2)16-9-10-3-7-12(8-4-10)20(18,19)17-11-5-6-11;/h3-4,7-8,11,17H,5-6,9H2,1-2H3,(H2,14,15,16);1H
InChIKeyMSRGTKQZPAZFBX-UHFFFAOYSA-N
MW424.31 g/mol
LogP1.04
Rot. Bonds5

About 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 110917458) has the molecular formula C13H21IN4O2S and a molecular weight of 424.31 g/mol. Its IUPAC name is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID110917458
Molecular FormulaC13H21IN4O2S
Molecular Weight424.31 g/mol
Exact Mass424.04
IUPAC Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccc(S(=O)(=O)NC2CC2)cc1.I
InChIInChI=1S/C13H20N4O2S.HI/c1-14-13(15-2)16-9-10-3-7-12(8-4-10)20(18,19)17-11-5-6-11;/h3-4,7-8,11,17H,5-6,9H2,1-2H3,(H2,14,15,16);1H
InChIKeyMSRGTKQZPAZFBX-UHFFFAOYSA-N
XLogP1.04
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 51.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940134
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266714
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237570
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895843
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609854
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine;hydroiodide
CID 111127768
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386653
1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111325414
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855201
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111919381
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602837
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111389877

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide (CID 110917458) is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCc1ccc(S(=O)(=O)NC2CC2)cc1.I.
What is the InChIKey of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is MSRGTKQZPAZFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S.HI/c1-14-13(15-2)16-9-10-3-7-12(8-4-10)20(18,19)17-11-5-6-11;/h3-4,7-8,11,17H,5-6,9H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 424.31 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110917458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).