2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine

C19H22N4S — CID 3054277

IUPAC2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine
SMILESCc1cc(N/C(=N/C(C)(C)C)Nc2cccs2)c2ccccc2n1
InChIInChI=1S/C19H22N4S/c1-13-12-16(14-8-5-6-9-15(14)20-13)21-18(23-19(2,3)4)22-17-10-7-11-24-17/h5-12H,1-4H3,(H2,20,21,22,23)
InChIKeyQACNCLWSXHUPKF-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.28
Rot. Bonds2

About 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine

2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine (PubChem CID 3054277) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine
PubChem CID3054277
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine
SMILESCc1cc(N/C(=N/C(C)(C)C)Nc2cccs2)c2ccccc2n1
InChIInChI=1S/C19H22N4S/c1-13-12-16(14-8-5-6-9-15(14)20-13)21-18(23-19(2,3)4)22-17-10-7-11-24-17/h5-12H,1-4H3,(H2,20,21,22,23)
InChIKeyQACNCLWSXHUPKF-UHFFFAOYSA-N
XLogP5.28
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine?
The IUPAC name of 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine (CID 3054277) is 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine.
What is the SMILES notation for 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine?
The canonical SMILES for 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine is Cc1cc(N/C(=N/C(C)(C)C)Nc2cccs2)c2ccccc2n1.
What is the InChIKey of 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine?
The InChIKey is QACNCLWSXHUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-13-12-16(14-8-5-6-9-15(14)20-13)21-18(23-19(2,3)4)22-17-10-7-11-24-17/h5-12H,1-4H3,(H2,20,21,22,23).
What are the key properties of 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine?
2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine has a molecular weight of 338.48 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-thiophen-2-ylguanidine is sourced from PubChem (CID 3054277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).