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

C17H24N4OS — CID 111775818

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1cccc(C)c1)NCc1nc(C)c(C)s1
InChIInChI=1S/C17H24N4OS/c1-12-6-5-7-15(10-12)22-9-8-19-17(18-4)20-11-16-21-13(2)14(3)23-16/h5-7,10H,8-9,11H2,1-4H3,(H2,18,19,20)
InChIKeyAVPUTDDMORONPC-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-(3-methylphenoxy)ethyl]guanidine

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine (PubChem CID 111775818) 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-(3-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
PubChem CID111775818
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-(3-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1cccc(C)c1)NCc1nc(C)c(C)s1
InChIInChI=1S/C17H24N4OS/c1-12-6-5-7-15(10-12)22-9-8-19-17(18-4)20-11-16-21-13(2)14(3)23-16/h5-7,10H,8-9,11H2,1-4H3,(H2,18,19,20)
InChIKeyAVPUTDDMORONPC-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-(4-methylphenoxy)ethyl]guanidine
CID 111774506
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111366866
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111366801
1-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193756
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111776588
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109428513

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine (CID 111775818) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1cccc(C)c1)NCc1nc(C)c(C)s1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
The InChIKey is AVPUTDDMORONPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-6-5-7-15(10-12)22-9-8-19-17(18-4)20-11-16-21-13(2)14(3)23-16/h5-7,10H,8-9,11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-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-(3-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111775818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).