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

C20H18ClN3S — CID 1232925

IUPAC2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2Cl)n(Cc2cccnc2)c2c1CCCC2
InChIInChI=1S/C20H18ClN3S/c21-17-9-3-1-7-15(17)19-23-20(25)16-8-2-4-10-18(16)24(19)13-14-6-5-11-22-12-14/h1,3,5-7,9,11-12H,2,4,8,10,13H2
InChIKeyPYFKLCDCRDSYKO-UHFFFAOYSA-N
MW367.90 g/mol
LogP5.26
Rot. Bonds3

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

2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 1232925) has the molecular formula C20H18ClN3S and a molecular weight of 367.90 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID1232925
Molecular FormulaC20H18ClN3S
Molecular Weight367.90 g/mol
Exact Mass367.09
IUPAC Name2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2Cl)n(Cc2cccnc2)c2c1CCCC2
InChIInChI=1S/C20H18ClN3S/c21-17-9-3-1-7-15(17)19-23-20(25)16-8-2-4-10-18(16)24(19)13-14-6-5-11-22-12-14/h1,3,5-7,9,11-12H,2,4,8,10,13H2
InChIKeyPYFKLCDCRDSYKO-UHFFFAOYSA-N
XLogP5.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.90
LogP ≤ 55.26
H-Bond Donors ≤ 50
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 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 1232925) is 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is S=c1nc(-c2ccccc2Cl)n(Cc2cccnc2)c2c1CCCC2.
What is the InChIKey of 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is PYFKLCDCRDSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3S/c21-17-9-3-1-7-15(17)19-23-20(25)16-8-2-4-10-18(16)24(19)13-14-6-5-11-22-12-14/h1,3,5-7,9,11-12H,2,4,8,10,13H2.
What are the key properties of 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 367.90 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 1232925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).