1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C13H25IN4O2S2 — CID 111785516

IUPAC1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccs1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C13H24N4O2S2.HI/c1-13(2,17-21(4,18)19)10-16-12(14-3)15-8-7-11-6-5-9-20-11;/h5-6,9,17H,7-8,10H2,1-4H3,(H2,14,15,16);1H
InChIKeyQHBNWJQXHVHZMT-UHFFFAOYSA-N
MW460.41 g/mol
LogP1.40
Rot. Bonds7

About 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111785516) has the molecular formula C13H25IN4O2S2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111785516
Molecular FormulaC13H25IN4O2S2
Molecular Weight460.41 g/mol
Exact Mass460.05
IUPAC Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccs1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C13H24N4O2S2.HI/c1-13(2,17-21(4,18)19)10-16-12(14-3)15-8-7-11-6-5-9-20-11;/h5-6,9,17H,7-8,10H2,1-4H3,(H2,14,15,16);1H
InChIKeyQHBNWJQXHVHZMT-UHFFFAOYSA-N
XLogP1.40
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111516681
1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111785921
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111638024
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348815
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111779891
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111785516) is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccs1)NCC(C)(C)NS(C)(=O)=O.I.
What is the InChIKey of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is QHBNWJQXHVHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2.HI/c1-13(2,17-21(4,18)19)10-16-12(14-3)15-8-7-11-6-5-9-20-11;/h5-6,9,17H,7-8,10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111785516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).