3-propan-2-yl-1,3-thiazole-2-thione

C6H9NS2 — CID 45096102

IUPAC3-propan-2-yl-1,3-thiazole-2-thione
SMILESCC(C)n1ccsc1=S
InChIInChI=1S/C6H9NS2/c1-5(2)7-3-4-9-6(7)8/h3-5H,1-2H3
InChIKeyLVWAGZASYFCAAF-UHFFFAOYSA-N
MW159.28 g/mol
LogP2.86
Rot. Bonds1

About 3-propan-2-yl-1,3-thiazole-2-thione

3-propan-2-yl-1,3-thiazole-2-thione (PubChem CID 45096102) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is 3-propan-2-yl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-propan-2-yl-1,3-thiazole-2-thione
PubChem CID45096102
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name3-propan-2-yl-1,3-thiazole-2-thione
SMILESCC(C)n1ccsc1=S
InChIInChI=1S/C6H9NS2/c1-5(2)7-3-4-9-6(7)8/h3-5H,1-2H3
InChIKeyLVWAGZASYFCAAF-UHFFFAOYSA-N
XLogP2.86
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 52.86
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-propan-2-yl-1,3-thiazole-2-thione?
The IUPAC name of 3-propan-2-yl-1,3-thiazole-2-thione (CID 45096102) is 3-propan-2-yl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-propan-2-yl-1,3-thiazole-2-thione?
The canonical SMILES for 3-propan-2-yl-1,3-thiazole-2-thione is CC(C)n1ccsc1=S.
What is the InChIKey of 3-propan-2-yl-1,3-thiazole-2-thione?
The InChIKey is LVWAGZASYFCAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS2/c1-5(2)7-3-4-9-6(7)8/h3-5H,1-2H3.
What are the key properties of 3-propan-2-yl-1,3-thiazole-2-thione?
3-propan-2-yl-1,3-thiazole-2-thione has a molecular weight of 159.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,3-thiazole-2-thione is sourced from PubChem (CID 45096102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).