1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine

C23H28N4OS — CID 109408230

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1csc(-c2ccc(C)cc2)n1)NCC(CO)c1ccccc1
InChIInChI=1S/C23H28N4OS/c1-17-8-10-19(11-9-17)22-27-21(16-29-22)12-13-25-23(24-2)26-14-20(15-28)18-6-4-3-5-7-18/h3-11,16,20,28H,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyJMDVNYSYWRXYTO-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.60
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine (PubChem CID 109408230) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
PubChem CID109408230
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1csc(-c2ccc(C)cc2)n1)NCC(CO)c1ccccc1
InChIInChI=1S/C23H28N4OS/c1-17-8-10-19(11-9-17)22-27-21(16-29-22)12-13-25-23(24-2)26-14-20(15-28)18-6-4-3-5-7-18/h3-11,16,20,28H,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyJMDVNYSYWRXYTO-UHFFFAOYSA-N
XLogP3.60
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
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

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179099
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975145
1,2-dimethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111975144
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111237489
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111651314
2-methyl-1-(2-phenylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111343386
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111980608
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111699227
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243463

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine (CID 109408230) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine is C/N=C(/NCCc1csc(-c2ccc(C)cc2)n1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The InChIKey is JMDVNYSYWRXYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17-8-10-19(11-9-17)22-27-21(16-29-22)12-13-25-23(24-2)26-14-20(15-28)18-6-4-3-5-7-18/h3-11,16,20,28H,12-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine has a molecular weight of 408.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 109408230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).