1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine

C20H22N4O2S — CID 111099498

IUPAC1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2sc(-c3ccccc3)nc2C)cc1OC
InChIInChI=1S/C20H22N4O2S/c1-13-18(27-19(23-13)14-7-5-4-6-8-14)12-22-20(21)24-15-9-10-16(25-2)17(11-15)26-3/h4-11H,12H2,1-3H3,(H3,21,22,24)
InChIKeyDQSONGNVAGELRU-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.06
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111099498) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111099498
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2sc(-c3ccccc3)nc2C)cc1OC
InChIInChI=1S/C20H22N4O2S/c1-13-18(27-19(23-13)14-7-5-4-6-8-14)12-22-20(21)24-15-9-10-16(25-2)17(11-15)26-3/h4-11H,12H2,1-3H3,(H3,21,22,24)
InChIKeyDQSONGNVAGELRU-UHFFFAOYSA-N
XLogP4.06
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.06
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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038290
1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111099521
2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111099473
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111096254
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028964
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111202691
N-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329364
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111064315
2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 110328896
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111099498) is 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is COc1ccc(N/C(N)=N/Cc2sc(-c3ccccc3)nc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is DQSONGNVAGELRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-18(27-19(23-13)14-7-5-4-6-8-14)12-22-20(21)24-15-9-10-16(25-2)17(11-15)26-3/h4-11H,12H2,1-3H3,(H3,21,22,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 382.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111099498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).