6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione

C16H16N4O2S — CID 15994382

IUPAC6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3ccccn3)c2cc1OC
InChIInChI=1S/C16H16N4O2S/c1-21-13-7-11-12(8-14(13)22-2)19-16(23)20-15(11)18-9-10-5-3-4-6-17-10/h3-8H,9H2,1-2H3,(H2,18,19,20,23)
InChIKeyDCOOBJLYPCWWRS-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.32
Rot. Bonds5

About 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione

6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione (PubChem CID 15994382) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
PubChem CID15994382
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3ccccn3)c2cc1OC
InChIInChI=1S/C16H16N4O2S/c1-21-13-7-11-12(8-14(13)22-2)19-16(23)20-15(11)18-9-10-5-3-4-6-17-10/h3-8H,9H2,1-2H3,(H2,18,19,20,23)
InChIKeyDCOOBJLYPCWWRS-UHFFFAOYSA-N
XLogP3.32
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
The IUPAC name of 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione (CID 15994382) is 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione is COc1cc2[nH]c(=S)nc(NCc3ccccn3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
The InChIKey is DCOOBJLYPCWWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-21-13-7-11-12(8-14(13)22-2)19-16(23)20-15(11)18-9-10-5-3-4-6-17-10/h3-8H,9H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione has a molecular weight of 328.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 15994382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).