2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C11H22IN5O2S — CID 111906128

IUPAC2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCn1cccn1)NCCS(C)(=O)=O.I
InChIInChI=1S/C11H21N5O2S.HI/c1-12-11(14-7-10-19(2,17)18)13-5-3-8-16-9-4-6-15-16;/h4,6,9H,3,5,7-8,10H2,1-2H3,(H2,12,13,14);1H
InChIKeyPQHAMBPCVKSDMU-UHFFFAOYSA-N
MW415.30 g/mol
LogP0.10
Rot. Bonds7

About 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906128) has the molecular formula C11H22IN5O2S and a molecular weight of 415.30 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111906128
Molecular FormulaC11H22IN5O2S
Molecular Weight415.30 g/mol
Exact Mass415.05
IUPAC Name2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCn1cccn1)NCCS(C)(=O)=O.I
InChIInChI=1S/C11H21N5O2S.HI/c1-12-11(14-7-10-19(2,17)18)13-5-3-8-16-9-4-6-15-16;/h4,6,9H,3,5,7-8,10H2,1-2H3,(H2,12,13,14);1H
InChIKeyPQHAMBPCVKSDMU-UHFFFAOYSA-N
XLogP0.10
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804
2-methyl-1-prop-2-enyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110983191
1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905704
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530994
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534
1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111887269
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111904643
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904552

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906128) is 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCn1cccn1)NCCS(C)(=O)=O.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is PQHAMBPCVKSDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2S.HI/c1-12-11(14-7-10-19(2,17)18)13-5-3-8-16-9-4-6-15-16;/h4,6,9H,3,5,7-8,10H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 415.30 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).