5-ethyl-4-methyl-3H-1,3-thiazole-2-thione

C6H9NS2 — CID 16740159

IUPAC5-ethyl-4-methyl-3H-1,3-thiazole-2-thione
SMILESCCc1sc(=S)[nH]c1C
InChIInChI=1S/C6H9NS2/c1-3-5-4(2)7-6(8)9-5/h3H2,1-2H3,(H,7,8)
InChIKeyMSELWNLOOYKCBN-UHFFFAOYSA-N
MW159.28 g/mol
LogP2.68
Rot. Bonds1

About 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione

5-ethyl-4-methyl-3H-1,3-thiazole-2-thione (PubChem CID 16740159) has the molecular formula C6H9NS2 and a molecular weight of 159.28 g/mol. Its IUPAC name is 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-ethyl-4-methyl-3H-1,3-thiazole-2-thione
PubChem CID16740159
Molecular FormulaC6H9NS2
Molecular Weight159.28 g/mol
Exact Mass159.02
IUPAC Name5-ethyl-4-methyl-3H-1,3-thiazole-2-thione
SMILESCCc1sc(=S)[nH]c1C
InChIInChI=1S/C6H9NS2/c1-3-5-4(2)7-6(8)9-5/h3H2,1-2H3,(H,7,8)
InChIKeyMSELWNLOOYKCBN-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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-ethyl-4-methyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione (CID 16740159) is 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione is CCc1sc(=S)[nH]c1C.
What is the InChIKey of 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione?
The InChIKey is MSELWNLOOYKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS2/c1-3-5-4(2)7-6(8)9-5/h3H2,1-2H3,(H,7,8).
What are the key properties of 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione?
5-ethyl-4-methyl-3H-1,3-thiazole-2-thione has a molecular weight of 159.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 16740159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).