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

C17H24N4OS — CID 111774506

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1nc(C)c(C)s1
InChIInChI=1S/C17H24N4OS/c1-12-5-7-15(8-6-12)22-10-9-19-17(18-4)20-11-16-21-13(2)14(3)23-16/h5-8H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyHPPVGLJCBTYGSP-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.81
Rot. Bonds6

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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111774506) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111774506
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1nc(C)c(C)s1
InChIInChI=1S/C17H24N4OS/c1-12-5-7-15(8-6-12)22-10-9-19-17(18-4)20-11-16-21-13(2)14(3)23-16/h5-8H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyHPPVGLJCBTYGSP-UHFFFAOYSA-N
XLogP2.81
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 111775818
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111776588
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109402030
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517849
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276454
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775690

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111774506) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccc(C)cc1)NCc1nc(C)c(C)s1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is HPPVGLJCBTYGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-5-7-15(8-6-12)22-10-9-19-17(18-4)20-11-16-21-13(2)14(3)23-16/h5-8H,9-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 332.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111774506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).