5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione

C11H9Cl2NS2 — CID 2554667

IUPAC5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
SMILESCc1[nH]c(=S)sc1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H9Cl2NS2/c1-6-10(16-11(15)14-6)5-7-4-8(12)2-3-9(7)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyTYGYNYXIPWEXDP-UHFFFAOYSA-N
MW290.24 g/mol
LogP5.01
Rot. Bonds2

About 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione

5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione (PubChem CID 2554667) has the molecular formula C11H9Cl2NS2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
PubChem CID2554667
Molecular FormulaC11H9Cl2NS2
Molecular Weight290.24 g/mol
Exact Mass288.96
IUPAC Name5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
SMILESCc1[nH]c(=S)sc1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H9Cl2NS2/c1-6-10(16-11(15)14-6)5-7-4-8(12)2-3-9(7)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyTYGYNYXIPWEXDP-UHFFFAOYSA-N
XLogP5.01
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.24
LogP ≤ 55.01
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-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione (CID 2554667) is 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione is Cc1[nH]c(=S)sc1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
The InChIKey is TYGYNYXIPWEXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NS2/c1-6-10(16-11(15)14-6)5-7-4-8(12)2-3-9(7)13/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione?
5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione has a molecular weight of 290.24 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 2554667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).