2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C20H19N3S — CID 3644975

IUPAC2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)n(Cc2cccnc2)c2c1CCCC2
InChIInChI=1S/C20H19N3S/c24-20-17-10-4-5-11-18(17)23(14-15-7-6-12-21-13-15)19(22-20)16-8-2-1-3-9-16/h1-3,6-9,12-13H,4-5,10-11,14H2
InChIKeyGVYXMJXAJRKIBK-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.60
Rot. Bonds3

About 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione

2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 3644975) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID3644975
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)n(Cc2cccnc2)c2c1CCCC2
InChIInChI=1S/C20H19N3S/c24-20-17-10-4-5-11-18(17)23(14-15-7-6-12-21-13-15)19(22-20)16-8-2-1-3-9-16/h1-3,6-9,12-13H,4-5,10-11,14H2
InChIKeyGVYXMJXAJRKIBK-UHFFFAOYSA-N
XLogP4.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 3644975) is 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is S=c1nc(-c2ccccc2)n(Cc2cccnc2)c2c1CCCC2.
What is the InChIKey of 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is GVYXMJXAJRKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3S/c24-20-17-10-4-5-11-18(17)23(14-15-7-6-12-21-13-15)19(22-20)16-8-2-1-3-9-16/h1-3,6-9,12-13H,4-5,10-11,14H2.
What are the key properties of 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 333.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 3644975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).