1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide

C17H30IN3OS — CID 111811503

IUPAC1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCS(=O)C(C)(C)C)cc1.I
InChIInChI=1S/C17H29N3OS.HI/c1-6-13(2)14-7-9-15(10-8-14)20-16(18)19-11-12-22(21)17(3,4)5;/h7-10,13H,6,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyVKYMELKESJFVMV-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.09
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide (PubChem CID 111811503) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
PubChem CID111811503
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCS(=O)C(C)(C)C)cc1.I
InChIInChI=1S/C17H29N3OS.HI/c1-6-13(2)14-7-9-15(10-8-14)20-16(18)19-11-12-22(21)17(3,4)5;/h7-10,13H,6,11-12H2,1-5H3,(H3,18,19,20);1H
InChIKeyVKYMELKESJFVMV-UHFFFAOYSA-N
XLogP4.09
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.09
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-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948
2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111811440
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111811417
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111800929
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide (CID 111811503) is 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCS(=O)C(C)(C)C)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide?
The InChIKey is VKYMELKESJFVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-6-13(2)14-7-9-15(10-8-14)20-16(18)19-11-12-22(21)17(3,4)5;/h7-10,13H,6,11-12H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111811503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).