1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione

C15H18N4O2S — CID 14231098

IUPAC1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
SMILESCOc1cc2nc(N3CCC(=S)CC3)nc(N)c2cc1OC
InChIInChI=1S/C15H18N4O2S/c1-20-12-7-10-11(8-13(12)21-2)17-15(18-14(10)16)19-5-3-9(22)4-6-19/h7-8H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyIIWCRJHKNLQTRZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.20
Rot. Bonds3

About 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione

1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione (PubChem CID 14231098) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione.

Molecular Properties

Compound Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
PubChem CID14231098
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
SMILESCOc1cc2nc(N3CCC(=S)CC3)nc(N)c2cc1OC
InChIInChI=1S/C15H18N4O2S/c1-20-12-7-10-11(8-13(12)21-2)17-15(18-14(10)16)19-5-3-9(22)4-6-19/h7-8H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyIIWCRJHKNLQTRZ-UHFFFAOYSA-N
XLogP2.20
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione?
The IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione (CID 14231098) is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione.
What is the SMILES notation for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione?
The canonical SMILES for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione is COc1cc2nc(N3CCC(=S)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione?
The InChIKey is IIWCRJHKNLQTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-20-12-7-10-11(8-13(12)21-2)17-15(18-14(10)16)19-5-3-9(22)4-6-19/h7-8H,3-6H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione?
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione has a molecular weight of 318.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione is sourced from PubChem (CID 14231098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).