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

C18H14ClFN2S — CID 3834083

IUPAC4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESFc1cccc(Cl)c1C1NC(=S)NC2=C1CCc1ccccc12
InChIInChI=1S/C18H14ClFN2S/c19-13-6-3-7-14(20)15(13)17-12-9-8-10-4-1-2-5-11(10)16(12)21-18(23)22-17/h1-7,17H,8-9H2,(H2,21,22,23)
InChIKeyOHFUGXXBNSPDOQ-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.36
Rot. Bonds1

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

4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 3834083) has the molecular formula C18H14ClFN2S and a molecular weight of 344.84 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID3834083
Molecular FormulaC18H14ClFN2S
Molecular Weight344.84 g/mol
Exact Mass344.06
IUPAC Name4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESFc1cccc(Cl)c1C1NC(=S)NC2=C1CCc1ccccc12
InChIInChI=1S/C18H14ClFN2S/c19-13-6-3-7-14(20)15(13)17-12-9-8-10-4-1-2-5-11(10)16(12)21-18(23)22-17/h1-7,17H,8-9H2,(H2,21,22,23)
InChIKeyOHFUGXXBNSPDOQ-UHFFFAOYSA-N
XLogP4.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 3834083) is 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is Fc1cccc(Cl)c1C1NC(=S)NC2=C1CCc1ccccc12.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is OHFUGXXBNSPDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2S/c19-13-6-3-7-14(20)15(13)17-12-9-8-10-4-1-2-5-11(10)16(12)21-18(23)22-17/h1-7,17H,8-9H2,(H2,21,22,23).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 344.84 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 3834083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).