1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide

C17H33IN4S — CID 111098794

IUPAC1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCc1csc(CCCC/N=C(\N)NC(C)CCCC(C)C)n1.I
InChIInChI=1S/C17H32N4S.HI/c1-13(2)8-7-9-14(3)21-17(18)19-11-6-5-10-16-20-15(4)12-22-16;/h12-14H,5-11H2,1-4H3,(H3,18,19,21);1H
InChIKeyWUAXRBPWFRJBBF-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.51
Rot. Bonds10

About 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111098794) has the molecular formula C17H33IN4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111098794
Molecular FormulaC17H33IN4S
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC Name1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCc1csc(CCCC/N=C(\N)NC(C)CCCC(C)C)n1.I
InChIInChI=1S/C17H32N4S.HI/c1-13(2)8-7-9-14(3)21-17(18)19-11-6-5-10-16-20-15(4)12-22-16;/h12-14H,5-11H2,1-4H3,(H3,18,19,21);1H
InChIKeyWUAXRBPWFRJBBF-UHFFFAOYSA-N
XLogP4.51
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.51
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-(3-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097844
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098804
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
1,1,3,3-tetramethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098812
N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111098854
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111098814
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111971826
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 111098794) is 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is Cc1csc(CCCC/N=C(\N)NC(C)CCCC(C)C)n1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is WUAXRBPWFRJBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4S.HI/c1-13(2)8-7-9-14(3)21-17(18)19-11-6-5-10-16-20-15(4)12-22-16;/h12-14H,5-11H2,1-4H3,(H3,18,19,21);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 452.45 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111098794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).