1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C22H30IN3O2S2 — CID 111557271

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C22H29N3O2S2.HI/c1-23-21(25-18-22(13-14-22)28-20-11-6-3-7-12-20)24-15-8-16-29(26,27)17-19-9-4-2-5-10-19;/h2-7,9-12H,8,13-18H2,1H3,(H2,23,24,25);1H
InChIKeyLITBCWXGJGDJPE-UHFFFAOYSA-N
MW559.54 g/mol
LogP4.10
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557271) has the molecular formula C22H30IN3O2S2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557271
Molecular FormulaC22H30IN3O2S2
Molecular Weight559.54 g/mol
Exact Mass559.08
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C22H29N3O2S2.HI/c1-23-21(25-18-22(13-14-22)28-20-11-6-3-7-12-20)24-15-8-16-29(26,27)17-19-9-4-2-5-10-19;/h2-7,9-12H,8,13-18H2,1H3,(H2,23,24,25);1H
InChIKeyLITBCWXGJGDJPE-UHFFFAOYSA-N
XLogP4.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570379
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557360
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311375
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557053
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557721
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111557033
1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine
CID 111372359

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557271) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is LITBCWXGJGDJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S2.HI/c1-23-21(25-18-22(13-14-22)28-20-11-6-3-7-12-20)24-15-8-16-29(26,27)17-19-9-4-2-5-10-19;/h2-7,9-12H,8,13-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).