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

C18H27IN4S — CID 111179099

IUPAC2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(-c2ccc(C)cc2)n1)NCC(C)C.I
InChIInChI=1S/C18H26N4S.HI/c1-13(2)11-21-18(19-4)20-10-9-16-12-23-17(22-16)15-7-5-14(3)6-8-15;/h5-8,12-13H,9-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyPRRDKYKYZNYPJT-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.10
Rot. Bonds6

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

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179099) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179099
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(-c2ccc(C)cc2)n1)NCC(C)C.I
InChIInChI=1S/C18H26N4S.HI/c1-13(2)11-21-18(19-4)20-10-9-16-12-23-17(22-16)15-7-5-14(3)6-8-15;/h5-8,12-13H,9-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyPRRDKYKYZNYPJT-UHFFFAOYSA-N
XLogP4.10
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.10
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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 109408230
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111237489
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243463
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111975144
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111651314
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975145
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111699227
1-[2-(diethylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932134
4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
1,1-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 110317361
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111942818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179099) is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(/NCCc1csc(-c2ccc(C)cc2)n1)NCC(C)C.I.
What is the InChIKey of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is PRRDKYKYZNYPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-13(2)11-21-18(19-4)20-10-9-16-12-23-17(22-16)15-7-5-14(3)6-8-15;/h5-8,12-13H,9-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).