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

C17H24N4OS — CID 111686216

IUPAC2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1scnc1C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C17H24N4OS/c1-12-7-5-6-8-15(12)22-13(2)9-19-17(18-4)20-10-16-14(3)21-11-23-16/h5-8,11,13H,9-10H2,1-4H3,(H2,18,19,20)
InChIKeyDVTDEMMAVVCLFF-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.89
Rot. Bonds6

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

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111686216) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111686216
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1scnc1C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C17H24N4OS/c1-12-7-5-6-8-15(12)22-13(2)9-19-17(18-4)20-10-16-14(3)21-11-23-16/h5-8,11,13H,9-10H2,1-4H3,(H2,18,19,20)
InChIKeyDVTDEMMAVVCLFF-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111678935
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111680189
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686723
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111621846
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686405
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970571
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111686512
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111635248
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111686216) is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is C/N=C(\NCc1scnc1C)NCC(C)Oc1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is DVTDEMMAVVCLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-7-5-6-8-15(12)22-13(2)9-19-17(18-4)20-10-16-14(3)21-11-23-16/h5-8,11,13H,9-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 332.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111686216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).