1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H28N4O3S — CID 111376358

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H28N4O3S/c1-23-22(24-11-7-10-20-26-16-8-5-6-9-19(16)30-20)25-14-15-12-17(27-2)21(29-4)18(13-15)28-3/h5-6,8-9,12-13H,7,10-11,14H2,1-4H3,(H2,23,24,25)
InChIKeyGHIWLFORWMRZAB-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.62
Rot. Bonds9

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376358) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376358
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H28N4O3S/c1-23-22(24-11-7-10-20-26-16-8-5-6-9-19(16)30-20)25-14-15-12-17(27-2)21(29-4)18(13-15)28-3/h5-6,8-9,12-13H,7,10-11,14H2,1-4H3,(H2,23,24,25)
InChIKeyGHIWLFORWMRZAB-UHFFFAOYSA-N
XLogP3.62
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339041
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897283
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969611
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981592
3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241542
2-methyl-1-(2-naphthalen-1-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376687
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111767438
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377768
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199884

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376358) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCCCc1nc2ccccc2s1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is GHIWLFORWMRZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-23-22(24-11-7-10-20-26-16-8-5-6-9-19(16)30-20)25-14-15-12-17(27-2)21(29-4)18(13-15)28-3/h5-6,8-9,12-13H,7,10-11,14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 428.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).