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

C11H19NS2 — CID 23002445

IUPAC4,5-dibutyl-3H-1,3-thiazole-2-thione
SMILESCCCCc1[nH]c(=S)sc1CCCC
InChIInChI=1S/C11H19NS2/c1-3-5-7-9-10(8-6-4-2)14-11(13)12-9/h3-8H2,1-2H3,(H,12,13)
InChIKeyIPCRLCPGZAESGL-UHFFFAOYSA-N
MW229.41 g/mol
LogP4.49
Rot. Bonds6

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

4,5-dibutyl-3H-1,3-thiazole-2-thione (PubChem CID 23002445) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 4,5-dibutyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4,5-dibutyl-3H-1,3-thiazole-2-thione
PubChem CID23002445
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name4,5-dibutyl-3H-1,3-thiazole-2-thione
SMILESCCCCc1[nH]c(=S)sc1CCCC
InChIInChI=1S/C11H19NS2/c1-3-5-7-9-10(8-6-4-2)14-11(13)12-9/h3-8H2,1-2H3,(H,12,13)
InChIKeyIPCRLCPGZAESGL-UHFFFAOYSA-N
XLogP4.49
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 54.49
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 4,5-dibutyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 4,5-dibutyl-3H-1,3-thiazole-2-thione (CID 23002445) is 4,5-dibutyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4,5-dibutyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4,5-dibutyl-3H-1,3-thiazole-2-thione is CCCCc1[nH]c(=S)sc1CCCC.
What is the InChIKey of 4,5-dibutyl-3H-1,3-thiazole-2-thione?
The InChIKey is IPCRLCPGZAESGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-3-5-7-9-10(8-6-4-2)14-11(13)12-9/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 4,5-dibutyl-3H-1,3-thiazole-2-thione?
4,5-dibutyl-3H-1,3-thiazole-2-thione has a molecular weight of 229.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 23002445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).