1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C16H17F3IN5OS — CID 111847776

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cn2ccsc2n1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C16H16F3N5OS.HI/c1-20-14(22-9-12-10-24-6-7-26-15(24)23-12)21-8-11-4-2-3-5-13(11)25-16(17,18)19;/h2-7,10H,8-9H2,1H3,(H2,20,21,22);1H
InChIKeyJGVFODZRTSHSSU-UHFFFAOYSA-N
MW511.31 g/mol
LogP3.78
Rot. Bonds5

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111847776) has the molecular formula C16H17F3IN5OS and a molecular weight of 511.31 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111847776
Molecular FormulaC16H17F3IN5OS
Molecular Weight511.31 g/mol
Exact Mass511.02
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cn2ccsc2n1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C16H16F3N5OS.HI/c1-20-14(22-9-12-10-24-6-7-26-15(24)23-12)21-8-11-4-2-3-5-13(11)25-16(17,18)19;/h2-7,10H,8-9H2,1H3,(H2,20,21,22);1H
InChIKeyJGVFODZRTSHSSU-UHFFFAOYSA-N
XLogP3.78
TPSA62.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683428
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949083
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551801
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249562
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848224
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848176
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046

Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111847776) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cn2ccsc2n1)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JGVFODZRTSHSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS.HI/c1-20-14(22-9-12-10-24-6-7-26-15(24)23-12)21-8-11-4-2-3-5-13(11)25-16(17,18)19;/h2-7,10H,8-9H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).