1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C20H23FN2S — CID 741719

IUPAC1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESFc1ccc(-c2nc(=S)c3c(n2C2CCCCC2)CCCC3)cc1
InChIInChI=1S/C20H23FN2S/c21-15-12-10-14(11-13-15)19-22-20(24)17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16/h10-13,16H,1-9H2
InChIKeySZFQBCJFSBQHST-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.80
Rot. Bonds2

About 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 741719) has the molecular formula C20H23FN2S and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID741719
Molecular FormulaC20H23FN2S
Molecular Weight342.48 g/mol
Exact Mass342.16
IUPAC Name1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESFc1ccc(-c2nc(=S)c3c(n2C2CCCCC2)CCCC3)cc1
InChIInChI=1S/C20H23FN2S/c21-15-12-10-14(11-13-15)19-22-20(24)17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16/h10-13,16H,1-9H2
InChIKeySZFQBCJFSBQHST-UHFFFAOYSA-N
XLogP5.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 741719) is 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is Fc1ccc(-c2nc(=S)c3c(n2C2CCCCC2)CCCC3)cc1.
What is the InChIKey of 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is SZFQBCJFSBQHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2S/c21-15-12-10-14(11-13-15)19-22-20(24)17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16/h10-13,16H,1-9H2.
What are the key properties of 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 342.48 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).