1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C15H33IN4OS — CID 111832416

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C15H32N4OS.HI/c1-15(2,3)21(20)13-9-18-14(16-4)17-8-12-19-10-6-5-7-11-19;/h5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyGWGJIACLPDKYSN-UHFFFAOYSA-N
MW444.43 g/mol
LogP1.80
Rot. Bonds6

About 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111832416) has the molecular formula C15H33IN4OS and a molecular weight of 444.43 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111832416
Molecular FormulaC15H33IN4OS
Molecular Weight444.43 g/mol
Exact Mass444.14
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C15H32N4OS.HI/c1-15(2,3)21(20)13-9-18-14(16-4)17-8-12-19-10-6-5-7-11-19;/h5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyGWGJIACLPDKYSN-UHFFFAOYSA-N
XLogP1.80
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111831784
1-(2-cyclopropylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111604792
2-methyl-1-(2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778955
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939744
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111610770
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787580
1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111827458
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416549
1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111826455
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111415662

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111832416) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCN1CCCCC1)NCCS(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is GWGJIACLPDKYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4OS.HI/c1-15(2,3)21(20)13-9-18-14(16-4)17-8-12-19-10-6-5-7-11-19;/h5-13H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 444.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111832416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).