2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C15H25IN6S — CID 111934074

IUPAC2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(C)n1)NCC(C)Cn1cccn1.I
InChIInChI=1S/C15H24N6S.HI/c1-12(10-21-8-4-6-19-21)9-18-15(16-3)17-7-5-14-11-22-13(2)20-14;/h4,6,8,11-12H,5,7,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyFOACIAJUPCOSMY-UHFFFAOYSA-N
MW448.38 g/mol
LogP2.31
Rot. Bonds7

About 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111934074) has the molecular formula C15H25IN6S and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111934074
Molecular FormulaC15H25IN6S
Molecular Weight448.38 g/mol
Exact Mass448.09
IUPAC Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(C)n1)NCC(C)Cn1cccn1.I
InChIInChI=1S/C15H24N6S.HI/c1-12(10-21-8-4-6-19-21)9-18-15(16-3)17-7-5-14-11-22-13(2)20-14;/h4,6,8,11-12H,5,7,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyFOACIAJUPCOSMY-UHFFFAOYSA-N
XLogP2.31
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
1-[2-(diethylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932134
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111197250
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111358453
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934023
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111396166
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016334
2-methyl-1-(4-methylpentyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111943453
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110946019
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111389356
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111934074) is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1csc(C)n1)NCC(C)Cn1cccn1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FOACIAJUPCOSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6S.HI/c1-12(10-21-8-4-6-19-21)9-18-15(16-3)17-7-5-14-11-22-13(2)20-14;/h4,6,8,11-12H,5,7,9-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 448.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111934074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).