5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione

C9H8N2S2 — CID 2825779

IUPAC5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
SMILESS=C1NN=C(c2ccccc2)CS1
InChIInChI=1S/C9H8N2S2/c12-9-11-10-8(6-13-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyORJDJOIFXXPACS-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.01
Rot. Bonds1

About 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione

5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione (PubChem CID 2825779) has the molecular formula C9H8N2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione.

Molecular Properties

Compound Name5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
PubChem CID2825779
Molecular FormulaC9H8N2S2
Molecular Weight208.31 g/mol
Exact Mass208.01
IUPAC Name5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
SMILESS=C1NN=C(c2ccccc2)CS1
InChIInChI=1S/C9H8N2S2/c12-9-11-10-8(6-13-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyORJDJOIFXXPACS-UHFFFAOYSA-N
XLogP2.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione?
The IUPAC name of 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione (CID 2825779) is 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione.
What is the SMILES notation for 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione?
The canonical SMILES for 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione is S=C1NN=C(c2ccccc2)CS1.
What is the InChIKey of 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione?
The InChIKey is ORJDJOIFXXPACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S2/c12-9-11-10-8(6-13-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione?
5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione has a molecular weight of 208.31 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione is sourced from PubChem (CID 2825779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).