2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide

C18H27IN4S — CID 111804575

IUPAC2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C18H26N4S.HI/c1-18(2,3)15-13-23-16(21-15)12-20-17(22(4)5)19-11-14-9-7-6-8-10-14;/h6-10,13H,11-12H2,1-5H3,(H,19,20);1H
InChIKeyPDFALBHFQKREPB-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.27
Rot. Bonds4

About 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111804575) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111804575
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C18H26N4S.HI/c1-18(2,3)15-13-23-16(21-15)12-20-17(22(4)5)19-11-14-9-7-6-8-10-14;/h6-10,13H,11-12H2,1-5H3,(H,19,20);1H
InChIKeyPDFALBHFQKREPB-UHFFFAOYSA-N
XLogP4.27
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835986
2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111817493
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111835703
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602407
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545722
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-phenylethyl)guanidine
CID 111804732
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545723
2-[[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111839093

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111804575) is 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCc1nc(C(C)(C)C)cs1.I.
What is the InChIKey of 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is PDFALBHFQKREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-18(2,3)15-13-23-16(21-15)12-20-17(22(4)5)19-11-14-9-7-6-8-10-14;/h6-10,13H,11-12H2,1-5H3,(H,19,20);1H.
What are the key properties of 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111804575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).