1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C16H20F3IN4OS — CID 109408117

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C16H19F3N4OS.HI/c1-20-15(21-7-12(9-24)11-5-3-2-4-6-11)22-8-14-23-13(10-25-14)16(17,18)19;/h2-6,10,12,24H,7-9H2,1H3,(H2,20,21,22);1H
InChIKeyYXLDPFHRLJTTON-UHFFFAOYSA-N
MW500.33 g/mol
LogP3.22
Rot. Bonds6

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109408117) has the molecular formula C16H20F3IN4OS and a molecular weight of 500.33 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID109408117
Molecular FormulaC16H20F3IN4OS
Molecular Weight500.33 g/mol
Exact Mass500.04
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C16H19F3N4OS.HI/c1-20-15(21-7-12(9-24)11-5-3-2-4-6-11)22-8-14-23-13(10-25-14)16(17,18)19;/h2-6,10,12,24H,7-9H2,1H3,(H2,20,21,22);1H
InChIKeyYXLDPFHRLJTTON-UHFFFAOYSA-N
XLogP3.22
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.33
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615440
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617917
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615141
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617388
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616699
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615927
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617398
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 109408117) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is YXLDPFHRLJTTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS.HI/c1-20-15(21-7-12(9-24)11-5-3-2-4-6-11)22-8-14-23-13(10-25-14)16(17,18)19;/h2-6,10,12,24H,7-9H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 500.33 g/mol, XLogP of 3.22, 6 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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109408117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).