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

C11H26IN3S2 — CID 111627099

IUPAC1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCSC.I
InChIInChI=1S/C11H25N3S2.HI/c1-4-12-11(14-8-10-16-3)13-7-5-6-9-15-2;/h4-10H2,1-3H3,(H2,12,13,14);1H
InChIKeyHYQARMNHRNLDOT-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.67
Rot. Bonds9

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

1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111627099) has the molecular formula C11H26IN3S2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111627099
Molecular FormulaC11H26IN3S2
Molecular Weight391.39 g/mol
Exact Mass391.06
IUPAC Name1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCSC.I
InChIInChI=1S/C11H25N3S2.HI/c1-4-12-11(14-8-10-16-3)13-7-5-6-9-15-2;/h4-10H2,1-3H3,(H2,12,13,14);1H
InChIKeyHYQARMNHRNLDOT-UHFFFAOYSA-N
XLogP2.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.67
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-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111627099) is 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCCCSC)NCCSC.I.
What is the InChIKey of 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is HYQARMNHRNLDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S2.HI/c1-4-12-11(14-8-10-16-3)13-7-5-6-9-15-2;/h4-10H2,1-3H3,(H2,12,13,14);1H.
What are the key properties of 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 391.39 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111627099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).