4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione

C6H6N2S2 — CID 142318042

IUPAC4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione
SMILES[H]/N=C/c1sc(=S)[nH]c1C=C
InChIInChI=1S/C6H6N2S2/c1-2-4-5(3-7)10-6(9)8-4/h2-3,7H,1H2,(H,8,9)/b7-3+
InChIKeyMCVCUBNAFRGNRF-XVNBXDOJSA-N
MW170.26 g/mol
LogP2.45
Rot. Bonds2

About 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione

4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione (PubChem CID 142318042) has the molecular formula C6H6N2S2 and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione
PubChem CID142318042
Molecular FormulaC6H6N2S2
Molecular Weight170.26 g/mol
Exact Mass170.00
IUPAC Name4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione
SMILES[H]/N=C/c1sc(=S)[nH]c1C=C
InChIInChI=1S/C6H6N2S2/c1-2-4-5(3-7)10-6(9)8-4/h2-3,7H,1H2,(H,8,9)/b7-3+
InChIKeyMCVCUBNAFRGNRF-XVNBXDOJSA-N
XLogP2.45
TPSA39.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione (CID 142318042) is 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione is [H]/N=C/c1sc(=S)[nH]c1C=C.
What is the InChIKey of 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione?
The InChIKey is MCVCUBNAFRGNRF-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H6N2S2/c1-2-4-5(3-7)10-6(9)8-4/h2-3,7H,1H2,(H,8,9)/b7-3+.
What are the key properties of 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione?
4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione has a molecular weight of 170.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-methanimidoyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 142318042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).