2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine

C18H21N5OS — CID 3055140

IUPAC2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine
SMILESCOc1cc(N/C(=N/C(C)(C)C)Nc2nccs2)c2ncccc2c1
InChIInChI=1S/C18H21N5OS/c1-18(2,3)23-16(22-17-20-8-9-25-17)21-14-11-13(24-4)10-12-6-5-7-19-15(12)14/h5-11H,1-4H3,(H2,20,21,22,23)
InChIKeyADNKXOLIUCYXMP-UHFFFAOYSA-N
MW355.47 g/mol
LogP4.38
Rot. Bonds3

About 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine

2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine (PubChem CID 3055140) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine
PubChem CID3055140
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine
SMILESCOc1cc(N/C(=N/C(C)(C)C)Nc2nccs2)c2ncccc2c1
InChIInChI=1S/C18H21N5OS/c1-18(2,3)23-16(22-17-20-8-9-25-17)21-14-11-13(24-4)10-12-6-5-7-19-15(12)14/h5-11H,1-4H3,(H2,20,21,22,23)
InChIKeyADNKXOLIUCYXMP-UHFFFAOYSA-N
XLogP4.38
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine (CID 3055140) is 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine is COc1cc(N/C(=N/C(C)(C)C)Nc2nccs2)c2ncccc2c1.
What is the InChIKey of 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine?
The InChIKey is ADNKXOLIUCYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-18(2,3)23-16(22-17-20-8-9-25-17)21-14-11-13(24-4)10-12-6-5-7-19-15(12)14/h5-11H,1-4H3,(H2,20,21,22,23).
What are the key properties of 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine?
2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine has a molecular weight of 355.47 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine is sourced from PubChem (CID 3055140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).