3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C17H24N4OS — CID 111513944

IUPAC3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCc1cnc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2)s1
InChIInChI=1S/C17H24N4OS/c1-5-15-10-19-16(23-15)11-20-17(18-2)21(3)12-13-6-8-14(22-4)9-7-13/h6-10H,5,11-12H2,1-4H3,(H,18,20)
InChIKeyGQCZPJCSTMAGRW-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.92
Rot. Bonds6

About 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111513944) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111513944
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCc1cnc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2)s1
InChIInChI=1S/C17H24N4OS/c1-5-15-10-19-16(23-15)11-20-17(18-2)21(3)12-13-6-8-14(22-4)9-7-13/h6-10H,5,11-12H2,1-4H3,(H,18,20)
InChIKeyGQCZPJCSTMAGRW-UHFFFAOYSA-N
XLogP2.92
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.92
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519500
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275454
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111288545
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111517855
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271623
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534442
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111272796
3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272286

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111513944) is 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is CCc1cnc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2)s1.
What is the InChIKey of 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is GQCZPJCSTMAGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-5-15-10-19-16(23-15)11-20-17(18-2)21(3)12-13-6-8-14(22-4)9-7-13/h6-10H,5,11-12H2,1-4H3,(H,18,20).
What are the key properties of 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 332.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111513944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).