1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C12H21IN4O2S — CID 111059378

IUPAC1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C12H20N4O2S.HI/c1-9(2)7-15-12(13)16-8-10-4-3-5-11(6-10)19(14,17)18;/h3-6,9H,7-8H2,1-2H3,(H3,13,15,16)(H2,14,17,18);1H
InChIKeyWVCBIOPFJJHRDZ-UHFFFAOYSA-N
MW412.30 g/mol
LogP1.01
Rot. Bonds5

About 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111059378) has the molecular formula C12H21IN4O2S and a molecular weight of 412.30 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111059378
Molecular FormulaC12H21IN4O2S
Molecular Weight412.30 g/mol
Exact Mass412.04
IUPAC Name1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C12H20N4O2S.HI/c1-9(2)7-15-12(13)16-8-10-4-3-5-11(6-10)19(14,17)18;/h3-6,9H,7-8H2,1-2H3,(H3,13,15,16)(H2,14,17,18);1H
InChIKeyWVCBIOPFJJHRDZ-UHFFFAOYSA-N
XLogP1.01
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.01
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

2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
N-[3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044869
2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110911955
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
1-(4-methoxyphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059365
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111059378) is 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1cccc(S(N)(=O)=O)c1.I.
What is the InChIKey of 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WVCBIOPFJJHRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S.HI/c1-9(2)7-15-12(13)16-8-10-4-3-5-11(6-10)19(14,17)18;/h3-6,9H,7-8H2,1-2H3,(H3,13,15,16)(H2,14,17,18);1H.
What are the key properties of 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 412.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111059378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).