4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione

C9H11NS2 — CID 66692830

IUPAC4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione
SMILESC=CCc1[nH]c(=S)sc1CC=C
InChIInChI=1S/C9H11NS2/c1-3-5-7-8(6-4-2)12-9(11)10-7/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyOHIDUNRRKFVAPX-UHFFFAOYSA-N
MW197.33 g/mol
LogP3.26
Rot. Bonds4

About 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione

4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione (PubChem CID 66692830) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione
PubChem CID66692830
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Name4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione
SMILESC=CCc1[nH]c(=S)sc1CC=C
InChIInChI=1S/C9H11NS2/c1-3-5-7-8(6-4-2)12-9(11)10-7/h3-4H,1-2,5-6H2,(H,10,11)
InChIKeyOHIDUNRRKFVAPX-UHFFFAOYSA-N
XLogP3.26
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione (CID 66692830) is 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione is C=CCc1[nH]c(=S)sc1CC=C.
What is the InChIKey of 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione?
The InChIKey is OHIDUNRRKFVAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-3-5-7-8(6-4-2)12-9(11)10-7/h3-4H,1-2,5-6H2,(H,10,11).
What are the key properties of 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione?
4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione has a molecular weight of 197.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(prop-2-enyl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 66692830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).