1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide

C13H30IN3OS — CID 111827458

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C13H29N3OS.HI/c1-6-7-8-9-15-12(14-5)16-10-11-18(17)13(2,3)4;/h6-11H2,1-5H3,(H2,14,15,16);1H
InChIKeyHOIBDCXNGHQVGT-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.51
Rot. Bonds7

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

1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111827458) has the molecular formula C13H30IN3OS and a molecular weight of 403.37 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111827458
Molecular FormulaC13H30IN3OS
Molecular Weight403.37 g/mol
Exact Mass403.12
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C13H29N3OS.HI/c1-6-7-8-9-15-12(14-5)16-10-11-18(17)13(2,3)4;/h6-11H2,1-5H3,(H2,14,15,16);1H
InChIKeyHOIBDCXNGHQVGT-UHFFFAOYSA-N
XLogP2.51
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111826455
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111832416
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111831784
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111827508
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111831527
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111831101
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832505

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide (CID 111827458) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCCS(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is HOIBDCXNGHQVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3OS.HI/c1-6-7-8-9-15-12(14-5)16-10-11-18(17)13(2,3)4;/h6-11H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 403.37 g/mol, XLogP of 2.51, 7 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-pentylguanidine;hydroiodide is sourced from PubChem (CID 111827458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).