3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C17H21N5OS — CID 111271623

IUPAC3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cn2ccsc2n1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H21N5OS/c1-18-16(19-10-14-12-22-8-9-24-17(22)20-14)21(2)11-13-4-6-15(23-3)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,18,19)
InChIKeyNKCQXNHMKSVQSU-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.61
Rot. Bonds5

About 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111271623) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111271623
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cn2ccsc2n1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H21N5OS/c1-18-16(19-10-14-12-22-8-9-24-17(22)20-14)21(2)11-13-4-6-15(23-3)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,18,19)
InChIKeyNKCQXNHMKSVQSU-UHFFFAOYSA-N
XLogP2.61
TPSA54.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 119131372
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299707
1-[(2-chlorophenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethylguanidine
CID 111294505
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methoxybenzamide
CID 3658662
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(4-methoxyphenoxy)acetamide
CID 134027741
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249562
N-cyclopropyl-2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(4-methoxyphenyl)methyl]acetamide
CID 31448979
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8818035
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
1-benzyl-3-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dimethylguanidine
CID 110951956
3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111513944

Frequently Asked Questions

What is the IUPAC name of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111271623) is 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1cn2ccsc2n1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is NKCQXNHMKSVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-18-16(19-10-14-12-22-8-9-24-17(22)20-14)21(2)11-13-4-6-15(23-3)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 343.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111271623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).