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

C6H9NS2 — CID 45096086

IUPAC5-propan-2-yl-3H-1,3-thiazole-2-thione
SMILESCC(C)c1c[nH]c(=S)s1
InChIInChI=1S/C6H9NS2/c1-4(2)5-3-7-6(8)9-5/h3-4H,1-2H3,(H,7,8)
InChIKeyDZEXDJPDIOHNDQ-UHFFFAOYSA-N
MW159.28 g/mol
LogP2.93
Rot. Bonds1

About 5-propan-2-yl-3H-1,3-thiazole-2-thione

5-propan-2-yl-3H-1,3-thiazole-2-thione (PubChem CID 45096086) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is 5-propan-2-yl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-propan-2-yl-3H-1,3-thiazole-2-thione
PubChem CID45096086
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name5-propan-2-yl-3H-1,3-thiazole-2-thione
SMILESCC(C)c1c[nH]c(=S)s1
InChIInChI=1S/C6H9NS2/c1-4(2)5-3-7-6(8)9-5/h3-4H,1-2H3,(H,7,8)
InChIKeyDZEXDJPDIOHNDQ-UHFFFAOYSA-N
XLogP2.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 52.93
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 5-propan-2-yl-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-propan-2-yl-3H-1,3-thiazole-2-thione (CID 45096086) is 5-propan-2-yl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-propan-2-yl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-propan-2-yl-3H-1,3-thiazole-2-thione is CC(C)c1c[nH]c(=S)s1.
What is the InChIKey of 5-propan-2-yl-3H-1,3-thiazole-2-thione?
The InChIKey is DZEXDJPDIOHNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS2/c1-4(2)5-3-7-6(8)9-5/h3-4H,1-2H3,(H,7,8).
What are the key properties of 5-propan-2-yl-3H-1,3-thiazole-2-thione?
5-propan-2-yl-3H-1,3-thiazole-2-thione has a molecular weight of 159.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 45096086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).