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

C10H11NS2 — CID 18326990

IUPAC4-propyl-3H-1,3-benzothiazole-2-thione
SMILESCCCc1cccc2sc(=S)[nH]c12
InChIInChI=1S/C10H11NS2/c1-2-4-7-5-3-6-8-9(7)11-10(12)13-8/h3,5-6H,2,4H2,1H3,(H,11,12)
InChIKeyUGQQZFDRWUGMAB-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.91
Rot. Bonds2

About 4-propyl-3H-1,3-benzothiazole-2-thione

4-propyl-3H-1,3-benzothiazole-2-thione (PubChem CID 18326990) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-propyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-propyl-3H-1,3-benzothiazole-2-thione
PubChem CID18326990
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name4-propyl-3H-1,3-benzothiazole-2-thione
SMILESCCCc1cccc2sc(=S)[nH]c12
InChIInChI=1S/C10H11NS2/c1-2-4-7-5-3-6-8-9(7)11-10(12)13-8/h3,5-6H,2,4H2,1H3,(H,11,12)
InChIKeyUGQQZFDRWUGMAB-UHFFFAOYSA-N
XLogP3.91
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-propyl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-propyl-3H-1,3-benzothiazole-2-thione (CID 18326990) is 4-propyl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-propyl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-propyl-3H-1,3-benzothiazole-2-thione is CCCc1cccc2sc(=S)[nH]c12.
What is the InChIKey of 4-propyl-3H-1,3-benzothiazole-2-thione?
The InChIKey is UGQQZFDRWUGMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-2-4-7-5-3-6-8-9(7)11-10(12)13-8/h3,5-6H,2,4H2,1H3,(H,11,12).
What are the key properties of 4-propyl-3H-1,3-benzothiazole-2-thione?
4-propyl-3H-1,3-benzothiazole-2-thione has a molecular weight of 209.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 18326990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).