1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C15H35IN4S — CID 111627203

IUPAC1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N/C)NCCCCSC.I
InChIInChI=1S/C15H34N4S.HI/c1-5-19(6-2)13-9-7-11-17-15(16-3)18-12-8-10-14-20-4;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyIBZCFLPLMNSYFY-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.03
Rot. Bonds12

About 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627203) has the molecular formula C15H35IN4S and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627203
Molecular FormulaC15H35IN4S
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN(CC)CCCCN/C(=N/C)NCCCCSC.I
InChIInChI=1S/C15H34N4S.HI/c1-5-19(6-2)13-9-7-11-17-15(16-3)18-12-8-10-14-20-4;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyIBZCFLPLMNSYFY-UHFFFAOYSA-N
XLogP3.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.03
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-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628338
1-[4-(diethylamino)butyl]-2,3-dimethylguanidine
CID 110917279
1-[4-(diethylamino)butyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111691494
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178109
1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890669
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
1-[4-(diethylamino)butyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000953
1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945232
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-[3-(diethylamino)propyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943172
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627203) is 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN(CC)CCCCN/C(=N/C)NCCCCSC.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is IBZCFLPLMNSYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4S.HI/c1-5-19(6-2)13-9-7-11-17-15(16-3)18-12-8-10-14-20-4;/h5-14H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 430.44 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).