2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione

C17H18N2S — CID 945692

IUPAC2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESC=CCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C17H18N2S/c1-2-12-19-15-11-7-6-10-14(15)17(20)18-16(19)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2
InChIKeySEZJEGNRKGQFHL-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.34
Rot. Bonds3

About 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione

2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 945692) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID945692
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESC=CCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C17H18N2S/c1-2-12-19-15-11-7-6-10-14(15)17(20)18-16(19)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2
InChIKeySEZJEGNRKGQFHL-UHFFFAOYSA-N
XLogP4.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione (CID 945692) is 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione is C=CCn1c(-c2ccccc2)nc(=S)c2c1CCCC2.
What is the InChIKey of 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is SEZJEGNRKGQFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-2-12-19-15-11-7-6-10-14(15)17(20)18-16(19)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2.
What are the key properties of 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 282.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 945692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).