2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine

C17H20N6S — CID 3055143

IUPAC2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine
SMILESCc1cc(N/C(=N/C(C)(C)C)Nc2nncs2)c2ccccc2n1
InChIInChI=1S/C17H20N6S/c1-11-9-14(12-7-5-6-8-13(12)19-11)20-15(22-17(2,3)4)21-16-23-18-10-24-16/h5-10H,1-4H3,(H2,19,20,21,22,23)
InChIKeyABPPXQPAVVPPGF-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.07
Rot. Bonds2

About 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine

2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine (PubChem CID 3055143) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine
PubChem CID3055143
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine
SMILESCc1cc(N/C(=N/C(C)(C)C)Nc2nncs2)c2ccccc2n1
InChIInChI=1S/C17H20N6S/c1-11-9-14(12-7-5-6-8-13(12)19-11)20-15(22-17(2,3)4)21-16-23-18-10-24-16/h5-10H,1-4H3,(H2,19,20,21,22,23)
InChIKeyABPPXQPAVVPPGF-UHFFFAOYSA-N
XLogP4.07
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.07
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-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine (CID 3055143) is 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine is Cc1cc(N/C(=N/C(C)(C)C)Nc2nncs2)c2ccccc2n1.
What is the InChIKey of 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine?
The InChIKey is ABPPXQPAVVPPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-11-9-14(12-7-5-6-8-13(12)19-11)20-15(22-17(2,3)4)21-16-23-18-10-24-16/h5-10H,1-4H3,(H2,19,20,21,22,23).
What are the key properties of 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine?
2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine has a molecular weight of 340.46 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine is sourced from PubChem (CID 3055143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).