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

C16H23IN4S — CID 111796735

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ncc(C)s1)NCc1ccccc1C.I
InChIInChI=1S/C16H22N4S.HI/c1-12-6-4-5-7-14(12)11-20-16(17-3)18-9-8-15-19-10-13(2)21-15;/h4-7,10H,8-9,11H2,1-3H3,(H2,17,18,20);1H
InChIKeyAJMZNSUTRHKYIK-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.29
Rot. Bonds5

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111796735) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111796735
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ncc(C)s1)NCc1ccccc1C.I
InChIInChI=1S/C16H22N4S.HI/c1-12-6-4-5-7-14(12)11-20-16(17-3)18-9-8-15-19-10-13(2)21-15;/h4-7,10H,8-9,11H2,1-3H3,(H2,17,18,20);1H
InChIKeyAJMZNSUTRHKYIK-UHFFFAOYSA-N
XLogP3.29
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797154
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517081
2-(2-methylphenyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 110739358
1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111465161
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980954
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111792978
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111790680
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111525214

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111796735) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ncc(C)s1)NCc1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AJMZNSUTRHKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-12-6-4-5-7-14(12)11-20-16(17-3)18-9-8-15-19-10-13(2)21-15;/h4-7,10H,8-9,11H2,1-3H3,(H2,17,18,20);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111796735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).