1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide

C15H25ClIN3OS — CID 111827508

IUPAC1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C15H24ClN3OS.HI/c1-15(2,3)21(20)10-9-18-14(17-4)19-11-12-5-7-13(16)8-6-12;/h5-8H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyFMMOUQKQKYGNEG-UHFFFAOYSA-N
MW457.81 g/mol
LogP3.17
Rot. Bonds5

About 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide

1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111827508) has the molecular formula C15H25ClIN3OS and a molecular weight of 457.81 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111827508
Molecular FormulaC15H25ClIN3OS
Molecular Weight457.81 g/mol
Exact Mass457.05
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C15H24ClN3OS.HI/c1-15(2,3)21(20)10-9-18-14(17-4)19-11-12-5-7-13(16)8-6-12;/h5-8H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyFMMOUQKQKYGNEG-UHFFFAOYSA-N
XLogP3.17
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832505
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111832364
1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111831527
3-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111131247
1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111827458
N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide
CID 95623408

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111827508) is 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FMMOUQKQKYGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3OS.HI/c1-15(2,3)21(20)10-9-18-14(17-4)19-11-12-5-7-13(16)8-6-12;/h5-8H,9-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 457.81 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111827508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).