2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C18H27IN4S — CID 111085182

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2csc(C(C)(C)C)n2)c1.I
InChIInChI=1S/C18H26N4S.HI/c1-12(2)13-7-6-8-14(9-13)22-17(19)20-10-15-11-23-16(21-15)18(3,4)5;/h6-9,11-12H,10H2,1-5H3,(H3,19,20,22);1H
InChIKeyHESRLBFZFRZGHG-UHFFFAOYSA-N
MW458.41 g/mol
LogP5.11
Rot. Bonds4

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111085182) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111085182
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2csc(C(C)(C)C)n2)c1.I
InChIInChI=1S/C18H26N4S.HI/c1-12(2)13-7-6-8-14(9-13)22-17(19)20-10-15-11-23-16(21-15)18(3,4)5;/h6-9,11-12H,10H2,1-5H3,(H3,19,20,22);1H
InChIKeyHESRLBFZFRZGHG-UHFFFAOYSA-N
XLogP5.11
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 55.11
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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110927510
2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110032566
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111817470
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111600820
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099159
1-(3-propan-2-ylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111758196

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111085182) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2csc(C(C)(C)C)n2)c1.I.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is HESRLBFZFRZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-12(2)13-7-6-8-14(9-13)22-17(19)20-10-15-11-23-16(21-15)18(3,4)5;/h6-9,11-12H,10H2,1-5H3,(H3,19,20,22);1H.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111085182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).