2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C13H30IN3S — CID 111637937

IUPAC2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(C)(C)C)NCCSC.I
InChIInChI=1S/C13H29N3S.HI/c1-6-14-12(16-10-11-17-5)15-9-7-8-13(2,3)4;/h6-11H2,1-5H3,(H2,14,15,16);1H
InChIKeySZIJBDLWYOLDFI-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.35
Rot. Bonds7

About 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111637937) has the molecular formula C13H30IN3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111637937
Molecular FormulaC13H30IN3S
Molecular Weight387.38 g/mol
Exact Mass387.12
IUPAC Name2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(C)(C)C)NCCSC.I
InChIInChI=1S/C13H29N3S.HI/c1-6-14-12(16-10-11-17-5)15-9-7-8-13(2,3)4;/h6-11H2,1-5H3,(H2,14,15,16);1H
InChIKeySZIJBDLWYOLDFI-UHFFFAOYSA-N
XLogP3.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.35
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'}

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Related Compounds

2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-(4,4-dimethylpentyl)-1,3-diethylguanidine
CID 111444529
1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778682
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554
1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine
CID 110978587
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111637937) is 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCCC(C)(C)C)NCCSC.I.
What is the InChIKey of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is SZIJBDLWYOLDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3S.HI/c1-6-14-12(16-10-11-17-5)15-9-7-8-13(2,3)4;/h6-11H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 387.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111637937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).