1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine

C17H24N4OS — CID 109424952

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
SMILESC/N=C(/NCCOCc1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N4OS/c1-14-20-16(13-23-14)11-21(3)17(18-2)19-9-10-22-12-15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,18,19)
InChIKeyPECQSBYLSGFISF-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.68
Rot. Bonds7

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine (PubChem CID 109424952) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
PubChem CID109424952
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
SMILESC/N=C(/NCCOCc1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N4OS/c1-14-20-16(13-23-14)11-21(3)17(18-2)19-9-10-22-12-15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,18,19)
InChIKeyPECQSBYLSGFISF-UHFFFAOYSA-N
XLogP2.68
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

3-[2-[(2-methoxyphenyl)methoxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422692
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 109422828
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421404
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine (CID 109424952) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine is C/N=C(/NCCOCc1ccccc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine?
The InChIKey is PECQSBYLSGFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-14-20-16(13-23-14)11-21(3)17(18-2)19-9-10-22-12-15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,18,19).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine has a molecular weight of 332.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine is sourced from PubChem (CID 109424952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).