2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine

C16H22N4S — CID 111817470

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCc1nc(C)c(C/N=C(\N)Nc2cccc(C(C)C)c2)s1
InChIInChI=1S/C16H22N4S/c1-10(2)13-6-5-7-14(8-13)20-16(17)18-9-15-11(3)19-12(4)21-15/h5-8,10H,9H2,1-4H3,(H3,17,18,20)
InChIKeyAFOZUNNGDOEHJV-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.81
Rot. Bonds4

About 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111817470) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111817470
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCc1nc(C)c(C/N=C(\N)Nc2cccc(C(C)C)c2)s1
InChIInChI=1S/C16H22N4S/c1-10(2)13-6-5-7-14(8-13)20-16(17)18-9-15-11(3)19-12(4)21-15/h5-8,10H,9H2,1-4H3,(H3,17,18,20)
InChIKeyAFOZUNNGDOEHJV-UHFFFAOYSA-N
XLogP3.81
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.81
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'}

Analyze 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine 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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
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
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111813210
2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110032566
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085182
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111090512
1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099159
1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038147
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111817470) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine is Cc1nc(C)c(C/N=C(\N)Nc2cccc(C(C)C)c2)s1.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is AFOZUNNGDOEHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10(2)13-6-5-7-14(8-13)20-16(17)18-9-15-11(3)19-12(4)21-15/h5-8,10H,9H2,1-4H3,(H3,17,18,20).
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 302.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111817470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).