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

C11H11NS2 — CID 12658730

IUPAC3-benzyl-4-methyl-1,3-thiazole-2-thione
SMILESCc1csc(=S)n1Cc1ccccc1
InChIInChI=1S/C11H11NS2/c1-9-8-14-11(13)12(9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyCFCLCVFLARHSTO-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.64
Rot. Bonds2

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

3-benzyl-4-methyl-1,3-thiazole-2-thione (PubChem CID 12658730) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-benzyl-4-methyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-methyl-1,3-thiazole-2-thione
PubChem CID12658730
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name3-benzyl-4-methyl-1,3-thiazole-2-thione
SMILESCc1csc(=S)n1Cc1ccccc1
InChIInChI=1S/C11H11NS2/c1-9-8-14-11(13)12(9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyCFCLCVFLARHSTO-UHFFFAOYSA-N
XLogP3.64
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.64
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-methyl-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-methyl-1,3-thiazole-2-thione (CID 12658730) is 3-benzyl-4-methyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-methyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-methyl-1,3-thiazole-2-thione is Cc1csc(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-methyl-1,3-thiazole-2-thione?
The InChIKey is CFCLCVFLARHSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-9-8-14-11(13)12(9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 3-benzyl-4-methyl-1,3-thiazole-2-thione?
3-benzyl-4-methyl-1,3-thiazole-2-thione has a molecular weight of 221.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-1,3-thiazole-2-thione is sourced from PubChem (CID 12658730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).