4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione

C14H12N4S — CID 18592732

IUPAC4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCc2ccccn2)c2ccccc2[nH]1
InChIInChI=1S/C14H12N4S/c19-14-17-12-7-2-1-6-11(12)13(18-14)16-9-10-5-3-4-8-15-10/h1-8H,9H2,(H2,16,17,18,19)
InChIKeyYZJHRKNESMNBPI-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.30
Rot. Bonds3

About 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione

4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione (PubChem CID 18592732) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
PubChem CID18592732
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCc2ccccn2)c2ccccc2[nH]1
InChIInChI=1S/C14H12N4S/c19-14-17-12-7-2-1-6-11(12)13(18-14)16-9-10-5-3-4-8-15-10/h1-8H,9H2,(H2,16,17,18,19)
InChIKeyYZJHRKNESMNBPI-UHFFFAOYSA-N
XLogP3.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione (CID 18592732) is 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione is S=c1nc(NCc2ccccn2)c2ccccc2[nH]1.
What is the InChIKey of 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
The InChIKey is YZJHRKNESMNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c19-14-17-12-7-2-1-6-11(12)13(18-14)16-9-10-5-3-4-8-15-10/h1-8H,9H2,(H2,16,17,18,19).
What are the key properties of 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione?
4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione has a molecular weight of 268.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 18592732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).