2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide

C16H23IN4S — CID 111817493

IUPAC2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCc1nc(C)c(CN/C(=N/Cc2ccccc2)N(C)C)s1.I
InChIInChI=1S/C16H22N4S.HI/c1-12-15(21-13(2)19-12)11-18-16(20(3)4)17-10-14-8-6-5-7-9-14;/h5-9H,10-11H2,1-4H3,(H,17,18);1H
InChIKeyDBEYIJTVHOAQSA-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.59
Rot. Bonds4

About 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111817493) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111817493
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCc1nc(C)c(CN/C(=N/Cc2ccccc2)N(C)C)s1.I
InChIInChI=1S/C16H22N4S.HI/c1-12-15(21-13(2)19-12)11-18-16(20(3)4)17-10-14-8-6-5-7-9-14;/h5-9H,10-11H2,1-4H3,(H,17,18);1H
InChIKeyDBEYIJTVHOAQSA-UHFFFAOYSA-N
XLogP3.59
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.59
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'}

Analyze 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602407
2-benzyl-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111804575
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-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111580768
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111817557
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111774163
2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111801691

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111817493) is 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide is Cc1nc(C)c(CN/C(=N/Cc2ccccc2)N(C)C)s1.I.
What is the InChIKey of 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is DBEYIJTVHOAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-12-15(21-13(2)19-12)11-18-16(20(3)4)17-10-14-8-6-5-7-9-14;/h5-9H,10-11H2,1-4H3,(H,17,18);1H.
What are the key properties of 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111817493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).