4-benzyl-5H-1,3-thiazole-2-thione

C10H9NS2 — CID 25417883

IUPAC4-benzyl-5H-1,3-thiazole-2-thione
SMILESS=C1N=C(Cc2ccccc2)CS1
InChIInChI=1S/C10H9NS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyIWBSEFOGZJBCGR-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.70
Rot. Bonds2

About 4-benzyl-5H-1,3-thiazole-2-thione

4-benzyl-5H-1,3-thiazole-2-thione (PubChem CID 25417883) has the molecular formula C10H9NS2 and a molecular weight of 207.32 g/mol. Its IUPAC name is 4-benzyl-5H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-benzyl-5H-1,3-thiazole-2-thione
PubChem CID25417883
Molecular FormulaC10H9NS2
Molecular Weight207.32 g/mol
Exact Mass207.02
IUPAC Name4-benzyl-5H-1,3-thiazole-2-thione
SMILESS=C1N=C(Cc2ccccc2)CS1
InChIInChI=1S/C10H9NS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyIWBSEFOGZJBCGR-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-5H-1,3-thiazole-2-thione?
The IUPAC name of 4-benzyl-5H-1,3-thiazole-2-thione (CID 25417883) is 4-benzyl-5H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-benzyl-5H-1,3-thiazole-2-thione?
The canonical SMILES for 4-benzyl-5H-1,3-thiazole-2-thione is S=C1N=C(Cc2ccccc2)CS1.
What is the InChIKey of 4-benzyl-5H-1,3-thiazole-2-thione?
The InChIKey is IWBSEFOGZJBCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4-benzyl-5H-1,3-thiazole-2-thione?
4-benzyl-5H-1,3-thiazole-2-thione has a molecular weight of 207.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5H-1,3-thiazole-2-thione is sourced from PubChem (CID 25417883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).