1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

C12H22IN3O2S2 — CID 120662455

IUPAC1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)c1ccc(C/N=C(\N)NC(C)(C)C)s1.I
InChIInChI=1S/C12H21N3O2S2.HI/c1-5-19(16,17)10-7-6-9(18-10)8-14-11(13)15-12(2,3)4;/h6-7H,5,8H2,1-4H3,(H3,13,14,15);1H
InChIKeyMGSXEJPIXDLRDU-UHFFFAOYSA-N
MW431.37 g/mol
LogP2.36
Rot. Bonds4

About 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 120662455) has the molecular formula C12H22IN3O2S2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID120662455
Molecular FormulaC12H22IN3O2S2
Molecular Weight431.37 g/mol
Exact Mass431.02
IUPAC Name1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)c1ccc(C/N=C(\N)NC(C)(C)C)s1.I
InChIInChI=1S/C12H21N3O2S2.HI/c1-5-19(16,17)10-7-6-9(18-10)8-14-11(13)15-12(2,3)4;/h6-7H,5,8H2,1-4H3,(H3,13,14,15);1H
InChIKeyMGSXEJPIXDLRDU-UHFFFAOYSA-N
XLogP2.36
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 120662455) is 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is CCS(=O)(=O)c1ccc(C/N=C(\N)NC(C)(C)C)s1.I.
What is the InChIKey of 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MGSXEJPIXDLRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2.HI/c1-5-19(16,17)10-7-6-9(18-10)8-14-11(13)15-12(2,3)4;/h6-7H,5,8H2,1-4H3,(H3,13,14,15);1H.
What are the key properties of 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 431.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120662455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).