3-propyl-1,3-benzothiazole-2-thione

C10H11NS2 — CID 12558451

IUPAC3-propyl-1,3-benzothiazole-2-thione
SMILESCCCn1c(=S)sc2ccccc21
InChIInChI=1S/C10H11NS2/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h3-6H,2,7H2,1H3
InChIKeyBHKQRONBQWEYJB-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.84
Rot. Bonds2

About 3-propyl-1,3-benzothiazole-2-thione

3-propyl-1,3-benzothiazole-2-thione (PubChem CID 12558451) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-propyl-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-propyl-1,3-benzothiazole-2-thione
PubChem CID12558451
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name3-propyl-1,3-benzothiazole-2-thione
SMILESCCCn1c(=S)sc2ccccc21
InChIInChI=1S/C10H11NS2/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h3-6H,2,7H2,1H3
InChIKeyBHKQRONBQWEYJB-UHFFFAOYSA-N
XLogP3.84
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.84
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-propyl-1,3-benzothiazole-2-thione?
The IUPAC name of 3-propyl-1,3-benzothiazole-2-thione (CID 12558451) is 3-propyl-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-propyl-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-propyl-1,3-benzothiazole-2-thione is CCCn1c(=S)sc2ccccc21.
What is the InChIKey of 3-propyl-1,3-benzothiazole-2-thione?
The InChIKey is BHKQRONBQWEYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h3-6H,2,7H2,1H3.
What are the key properties of 3-propyl-1,3-benzothiazole-2-thione?
3-propyl-1,3-benzothiazole-2-thione has a molecular weight of 209.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1,3-benzothiazole-2-thione is sourced from PubChem (CID 12558451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).