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

C16H28IN3OS2 — CID 111831527

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C16H27N3OS2.HI/c1-16(2,3)22(20)13-11-19-15(17-4)18-10-12-21-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyOMXDYDPNIMKJFS-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.11
Rot. Bonds7

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

1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111831527) has the molecular formula C16H28IN3OS2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111831527
Molecular FormulaC16H28IN3OS2
Molecular Weight469.46 g/mol
Exact Mass469.07
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C16H27N3OS2.HI/c1-16(2,3)22(20)13-11-19-15(17-4)18-10-12-21-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyOMXDYDPNIMKJFS-UHFFFAOYSA-N
XLogP3.11
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111831101
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373126
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767296
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 110965595

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111831527) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCSc1ccccc1)NCCS(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is OMXDYDPNIMKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS2.HI/c1-16(2,3)22(20)13-11-19-15(17-4)18-10-12-21-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 469.46 g/mol, XLogP of 3.11, 7 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-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111831527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).