2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine

C18H23N5S — CID 12554755

IUPAC2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N/C(=N/C(C)(C)C)NC2=NCCS2)c2ccccc2n1
InChIInChI=1S/C18H23N5S/c1-12-11-15(13-7-5-6-8-14(13)20-12)21-16(23-18(2,3)4)22-17-19-9-10-24-17/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21,22,23)
InChIKeyIUAGJIRNZCZPPD-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.80
Rot. Bonds1

About 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine

2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine (PubChem CID 12554755) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine
PubChem CID12554755
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine
SMILESCc1cc(N/C(=N/C(C)(C)C)NC2=NCCS2)c2ccccc2n1
InChIInChI=1S/C18H23N5S/c1-12-11-15(13-7-5-6-8-14(13)20-12)21-16(23-18(2,3)4)22-17-19-9-10-24-17/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21,22,23)
InChIKeyIUAGJIRNZCZPPD-UHFFFAOYSA-N
XLogP3.80
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine (CID 12554755) is 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine is Cc1cc(N/C(=N/C(C)(C)C)NC2=NCCS2)c2ccccc2n1.
What is the InChIKey of 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
The InChIKey is IUAGJIRNZCZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-12-11-15(13-7-5-6-8-14(13)20-12)21-16(23-18(2,3)4)22-17-19-9-10-24-17/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21,22,23).
What are the key properties of 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine?
2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine has a molecular weight of 341.48 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine is sourced from PubChem (CID 12554755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).