2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C15H23IN4O2S — CID 111072244

IUPAC2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(S(=O)(=O)NC2CC2)cc1.I
InChIInChI=1S/C15H22N4O2S.HI/c1-11(2)9-17-15(16)18-10-12-3-7-14(8-4-12)22(20,21)19-13-5-6-13;/h3-4,7-8,13,19H,1,5-6,9-10H2,2H3,(H3,16,17,18);1H
InChIKeyWVTRBQRPOVAGMW-UHFFFAOYSA-N
MW450.35 g/mol
LogP1.73
Rot. Bonds7

About 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111072244) has the molecular formula C15H23IN4O2S and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111072244
Molecular FormulaC15H23IN4O2S
Molecular Weight450.35 g/mol
Exact Mass450.06
IUPAC Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(S(=O)(=O)NC2CC2)cc1.I
InChIInChI=1S/C15H22N4O2S.HI/c1-11(2)9-17-15(16)18-10-12-3-7-14(8-4-12)22(20,21)19-13-5-6-13;/h3-4,7-8,13,19H,1,5-6,9-10H2,2H3,(H3,16,17,18);1H
InChIKeyWVTRBQRPOVAGMW-UHFFFAOYSA-N
XLogP1.73
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 51.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072198
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 75511970
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111072240
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040496
2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111047289
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977797
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111086466
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111072244) is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccc(S(=O)(=O)NC2CC2)cc1.I.
What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is WVTRBQRPOVAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S.HI/c1-11(2)9-17-15(16)18-10-12-3-7-14(8-4-12)22(20,21)19-13-5-6-13;/h3-4,7-8,13,19H,1,5-6,9-10H2,2H3,(H3,16,17,18);1H.
What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 450.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111072244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).