3-butyl-4-hydroxy-1,3-thiazole-2-thione

C7H11NOS2 — CID 54000641

IUPAC3-butyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCCCn1c(O)csc1=S
InChIInChI=1S/C7H11NOS2/c1-2-3-4-8-6(9)5-11-7(8)10/h5,9H,2-4H2,1H3
InChIKeyKLIIECCBSWUOLD-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.78
Rot. Bonds3

About 3-butyl-4-hydroxy-1,3-thiazole-2-thione

3-butyl-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 54000641) has the molecular formula C7H11NOS2 and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-butyl-4-hydroxy-1,3-thiazole-2-thione
PubChem CID54000641
Molecular FormulaC7H11NOS2
Molecular Weight189.30 g/mol
Exact Mass189.03
IUPAC Name3-butyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCCCn1c(O)csc1=S
InChIInChI=1S/C7H11NOS2/c1-2-3-4-8-6(9)5-11-7(8)10/h5,9H,2-4H2,1H3
InChIKeyKLIIECCBSWUOLD-UHFFFAOYSA-N
XLogP2.78
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-3-methyl-1,3-thiazole-2-thione
CID 53925009
3-Ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 54009528
4-Hydroxy-3-propyl-1,3-thiazole-2-thione
CID 53869427
3-[3-(Dimethylamino)propyl]-4-hydroxy-1,3-thiazole-2-thione
CID 54106695
4-Hydroxy-3-propan-2-yl-1,3-thiazole-2-thione
CID 91227797
4-Hydroxy-3-(3-methoxypropyl)-1,3-thiazole-2-thione
CID 91268921
(3-Methyl-2-sulfanylidene-1,3-thiazol-4-yl)oxidanium
CID 143254972

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-butyl-4-hydroxy-1,3-thiazole-2-thione (CID 54000641) is 3-butyl-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-butyl-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-butyl-4-hydroxy-1,3-thiazole-2-thione is CCCCn1c(O)csc1=S.
What is the InChIKey of 3-butyl-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is KLIIECCBSWUOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS2/c1-2-3-4-8-6(9)5-11-7(8)10/h5,9H,2-4H2,1H3.
What are the key properties of 3-butyl-4-hydroxy-1,3-thiazole-2-thione?
3-butyl-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 189.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 54000641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).