1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine

C16H18FN5S — CID 111845551

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C)c(F)c1)NCc1cn2ccsc2n1
InChIInChI=1S/C16H18FN5S/c1-11-3-4-12(7-14(11)17)8-19-15(18-2)20-9-13-10-22-5-6-23-16(22)21-13/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20)
InChIKeyJMNMHALBPOEHMI-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.71
Rot. Bonds4

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine

1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine (PubChem CID 111845551) has the molecular formula C16H18FN5S and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
PubChem CID111845551
Molecular FormulaC16H18FN5S
Molecular Weight331.42 g/mol
Exact Mass331.13
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C)c(F)c1)NCc1cn2ccsc2n1
InChIInChI=1S/C16H18FN5S/c1-11-3-4-12(7-14(11)17)8-19-15(18-2)20-9-13-10-22-5-6-23-16(22)21-13/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20)
InChIKeyJMNMHALBPOEHMI-UHFFFAOYSA-N
XLogP2.71
TPSA53.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249562
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393763
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide
CID 111844940
1-hexyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111161517
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 109464907
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412843
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962171
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111846654
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949083
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111243953

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine (CID 111845551) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccc(C)c(F)c1)NCc1cn2ccsc2n1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
The InChIKey is JMNMHALBPOEHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5S/c1-11-3-4-12(7-14(11)17)8-19-15(18-2)20-9-13-10-22-5-6-23-16(22)21-13/h3-7,10H,8-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine has a molecular weight of 331.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111845551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).