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

C18H15ClN2S — CID 713351

IUPAC(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESS=C1NC2=C(CCc3ccccc32)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C18H15ClN2S/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)21-18(22)20-16/h1-6,8-9,16H,7,10H2,(H2,20,21,22)/t16-/m0/s1
InChIKeyCEUVYLKUHIQWOL-INIZCTEOSA-N
MW326.85 g/mol
LogP4.22
Rot. Bonds1

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

(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 713351) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID713351
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESS=C1NC2=C(CCc3ccccc32)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C18H15ClN2S/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)21-18(22)20-16/h1-6,8-9,16H,7,10H2,(H2,20,21,22)/t16-/m0/s1
InChIKeyCEUVYLKUHIQWOL-INIZCTEOSA-N
XLogP4.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 54.22
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 (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 713351) is (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is S=C1NC2=C(CCc3ccccc32)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is CEUVYLKUHIQWOL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15ClN2S/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)21-18(22)20-16/h1-6,8-9,16H,7,10H2,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 326.85 g/mol, XLogP of 4.22, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 713351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).