4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione

C9H15NS3 — CID 21324743

IUPAC4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione
SMILESCCCCSCCC1=NC(=S)SC1
InChIInChI=1S/C9H15NS3/c1-2-3-5-12-6-4-8-7-13-9(11)10-8/h2-7H2,1H3
InChIKeyXYDFARYHCAKRQN-UHFFFAOYSA-N
MW233.43 g/mol
LogP3.38
Rot. Bonds6

About 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione

4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione (PubChem CID 21324743) has the molecular formula C9H15NS3 and a molecular weight of 233.43 g/mol. Its IUPAC name is 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione
PubChem CID21324743
Molecular FormulaC9H15NS3
Molecular Weight233.43 g/mol
Exact Mass233.04
IUPAC Name4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione
SMILESCCCCSCCC1=NC(=S)SC1
InChIInChI=1S/C9H15NS3/c1-2-3-5-12-6-4-8-7-13-9(11)10-8/h2-7H2,1H3
InChIKeyXYDFARYHCAKRQN-UHFFFAOYSA-N
XLogP3.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione?
The IUPAC name of 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione (CID 21324743) is 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione is CCCCSCCC1=NC(=S)SC1.
What is the InChIKey of 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione?
The InChIKey is XYDFARYHCAKRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS3/c1-2-3-5-12-6-4-8-7-13-9(11)10-8/h2-7H2,1H3.
What are the key properties of 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione?
4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione has a molecular weight of 233.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylsulfanylethyl)-5H-1,3-thiazole-2-thione is sourced from PubChem (CID 21324743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).