4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

C21H20N2OS — CID 3803832

IUPAC4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESC=CCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C21H20N2OS/c1-2-13-24-16-10-7-15(8-11-16)19-18-12-9-14-5-3-4-6-17(14)20(18)23-21(25)22-19/h2-8,10-11,19H,1,9,12-13H2,(H2,22,23,25)
InChIKeyPDXATFCCJICAGR-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.13
Rot. Bonds4

About 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 3803832) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID3803832
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESC=CCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C21H20N2OS/c1-2-13-24-16-10-7-15(8-11-16)19-18-12-9-14-5-3-4-6-17(14)20(18)23-21(25)22-19/h2-8,10-11,19H,1,9,12-13H2,(H2,22,23,25)
InChIKeyPDXATFCCJICAGR-UHFFFAOYSA-N
XLogP4.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 3803832) is 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is C=CCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1.
What is the InChIKey of 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is PDXATFCCJICAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-2-13-24-16-10-7-15(8-11-16)19-18-12-9-14-5-3-4-6-17(14)20(18)23-21(25)22-19/h2-8,10-11,19H,1,9,12-13H2,(H2,22,23,25).
What are the key properties of 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 348.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 3803832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).