6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione

C16H11ClN2S — CID 14668183

IUPAC6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione
SMILESS=c1nc(/C=C/c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H11ClN2S/c17-12-7-8-14-13(10-12)16(20)19-15(18-14)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)/b9-6+
InChIKeyJZROMNWCJNMANE-RMKNXTFCSA-N
MW298.80 g/mol
LogP5.12
Rot. Bonds2

About 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione

6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione (PubChem CID 14668183) has the molecular formula C16H11ClN2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione
PubChem CID14668183
Molecular FormulaC16H11ClN2S
Molecular Weight298.80 g/mol
Exact Mass298.03
IUPAC Name6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione
SMILESS=c1nc(/C=C/c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H11ClN2S/c17-12-7-8-14-13(10-12)16(20)19-15(18-14)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)/b9-6+
InChIKeyJZROMNWCJNMANE-RMKNXTFCSA-N
XLogP5.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.80
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione?
The IUPAC name of 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione (CID 14668183) is 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione.
What is the SMILES notation for 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione?
The canonical SMILES for 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione is S=c1nc(/C=C/c2ccccc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione?
The InChIKey is JZROMNWCJNMANE-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H11ClN2S/c17-12-7-8-14-13(10-12)16(20)19-15(18-14)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)/b9-6+.
What are the key properties of 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione?
6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione has a molecular weight of 298.80 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-2-phenylethenyl]-1H-quinazoline-4-thione is sourced from PubChem (CID 14668183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).