3-benzyl-4-phenyl-1,3-thiazole-2-thione

C16H13NS2 — CID 4601338

IUPAC3-benzyl-4-phenyl-1,3-thiazole-2-thione
SMILESS=c1scc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C16H13NS2/c18-16-17(11-13-7-3-1-4-8-13)15(12-19-16)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyAKYRBVRRJHJCRN-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.99
Rot. Bonds3

About 3-benzyl-4-phenyl-1,3-thiazole-2-thione

3-benzyl-4-phenyl-1,3-thiazole-2-thione (PubChem CID 4601338) has the molecular formula C16H13NS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-benzyl-4-phenyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-phenyl-1,3-thiazole-2-thione
PubChem CID4601338
Molecular FormulaC16H13NS2
Molecular Weight283.42 g/mol
Exact Mass283.05
IUPAC Name3-benzyl-4-phenyl-1,3-thiazole-2-thione
SMILESS=c1scc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C16H13NS2/c18-16-17(11-13-7-3-1-4-8-13)15(12-19-16)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyAKYRBVRRJHJCRN-UHFFFAOYSA-N
XLogP4.99
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.99
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 3-benzyl-4-phenyl-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-phenyl-1,3-thiazole-2-thione (CID 4601338) is 3-benzyl-4-phenyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-phenyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-phenyl-1,3-thiazole-2-thione is S=c1scc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-phenyl-1,3-thiazole-2-thione?
The InChIKey is AKYRBVRRJHJCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS2/c18-16-17(11-13-7-3-1-4-8-13)15(12-19-16)14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of 3-benzyl-4-phenyl-1,3-thiazole-2-thione?
3-benzyl-4-phenyl-1,3-thiazole-2-thione has a molecular weight of 283.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-phenyl-1,3-thiazole-2-thione is sourced from PubChem (CID 4601338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).