3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C17H18F3N5S — CID 111299707

IUPAC3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cn2ccsc2n1)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N5S/c1-21-15(22-9-14-11-25-7-8-26-16(25)23-14)24(2)10-12-3-5-13(6-4-12)17(18,19)20/h3-8,11H,9-10H2,1-2H3,(H,21,22)
InChIKeyJHQGGSDWMUPAAE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.62
Rot. Bonds4

About 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111299707) has the molecular formula C17H18F3N5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111299707
Molecular FormulaC17H18F3N5S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cn2ccsc2n1)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N5S/c1-21-15(22-9-14-11-25-7-8-26-16(25)23-14)24(2)10-12-3-5-13(6-4-12)17(18,19)20/h3-8,11H,9-10H2,1-2H3,(H,21,22)
InChIKeyJHQGGSDWMUPAAE-UHFFFAOYSA-N
XLogP3.62
TPSA44.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271623
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 119131372
1-[(2-chlorophenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethylguanidine
CID 111294505
1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300126
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(trifluoromethyl)aniline
CID 115331445
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111300019
1,2-dimethyl-3-(2-pyrazol-1-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299774
1-benzyl-3-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dimethylguanidine
CID 110951956
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 109464907
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111299997

Frequently Asked Questions

What is the IUPAC name of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111299707) is 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cn2ccsc2n1)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is JHQGGSDWMUPAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5S/c1-21-15(22-9-14-11-25-7-8-26-16(25)23-14)24(2)10-12-3-5-13(6-4-12)17(18,19)20/h3-8,11H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 381.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111299707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).