5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C18H12ClN3S3 — CID 38870322

IUPAC5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCc2ccc(Cl)c3cccnc23)nn1-c1ccccc1
InChIInChI=1S/C18H12ClN3S3/c19-15-9-8-12(16-14(15)7-4-10-20-16)11-24-17-21-22(18(23)25-17)13-5-2-1-3-6-13/h1-10H,11H2
InChIKeyJDJPQEFTRXMRLH-UHFFFAOYSA-N
MW401.97 g/mol
LogP6.16
Rot. Bonds4

About 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 38870322) has the molecular formula C18H12ClN3S3 and a molecular weight of 401.97 g/mol. Its IUPAC name is 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID38870322
Molecular FormulaC18H12ClN3S3
Molecular Weight401.97 g/mol
Exact Mass400.99
IUPAC Name5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCc2ccc(Cl)c3cccnc23)nn1-c1ccccc1
InChIInChI=1S/C18H12ClN3S3/c19-15-9-8-12(16-14(15)7-4-10-20-16)11-24-17-21-22(18(23)25-17)13-5-2-1-3-6-13/h1-10H,11H2
InChIKeyJDJPQEFTRXMRLH-UHFFFAOYSA-N
XLogP6.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.97
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 38870322) is 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is S=c1sc(SCc2ccc(Cl)c3cccnc23)nn1-c1ccccc1.
What is the InChIKey of 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is JDJPQEFTRXMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3S3/c19-15-9-8-12(16-14(15)7-4-10-20-16)11-24-17-21-22(18(23)25-17)13-5-2-1-3-6-13/h1-10H,11H2.
What are the key properties of 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 401.97 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 38870322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).