2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C13H20IN5S2 — CID 111523587

IUPAC2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ncc(C)s1.I
InChIInChI=1S/C13H19N5S2.HI/c1-9-6-16-12(20-9)7-17-13(14-3)15-5-4-11-8-19-10(2)18-11;/h6,8H,4-5,7H2,1-3H3,(H2,14,15,17);1H
InChIKeyQSJNGPOBVPKZKF-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.74
Rot. Bonds5

About 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111523587) has the molecular formula C13H20IN5S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111523587
Molecular FormulaC13H20IN5S2
Molecular Weight437.38 g/mol
Exact Mass437.02
IUPAC Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ncc(C)s1.I
InChIInChI=1S/C13H19N5S2.HI/c1-9-6-16-12(20-9)7-17-13(14-3)15-5-4-11-8-19-10(2)18-11;/h6,8H,4-5,7H2,1-3H3,(H2,14,15,17);1H
InChIKeyQSJNGPOBVPKZKF-UHFFFAOYSA-N
XLogP2.74
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.74
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-[(6-methyl-2-pyridinyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933684
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934223
2-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 119150859
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111359781
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952471
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932507
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516922

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111523587) is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCc1ncc(C)s1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is QSJNGPOBVPKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2.HI/c1-9-6-16-12(20-9)7-17-13(14-3)15-5-4-11-8-19-10(2)18-11;/h6,8H,4-5,7H2,1-3H3,(H2,14,15,17);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 437.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111523587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).