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

C16H28IN3OS — CID 111827560

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C16H27N3OS.HI/c1-16(2,3)21(20)13-12-19-15(17-4)18-11-10-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyZVQNJDVTFREJJC-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.56
Rot. Bonds6

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

1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111827560) has the molecular formula C16H28IN3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111827560
Molecular FormulaC16H28IN3OS
Molecular Weight437.39 g/mol
Exact Mass437.10
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C16H27N3OS.HI/c1-16(2,3)21(20)13-12-19-15(17-4)18-11-10-14-8-6-5-7-9-14;/h5-9H,10-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyZVQNJDVTFREJJC-UHFFFAOYSA-N
XLogP2.56
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.56
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-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111831527
1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111831101
1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111827508
2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111811525
1-(2-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832505
1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111827458

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111827560) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1)NCCS(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is ZVQNJDVTFREJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.HI/c1-16(2,3)21(20)13-12-19-15(17-4)18-11-10-14-8-6-5-7-9-14;/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-phenylethyl)guanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 437.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111827560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).