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

C13H12Cl2N2OS2 — CID 171984295

IUPAC5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESCC/C(=N\Cc1ccc(Cl)c(Cl)c1)c1sc(=S)[nH]c1O
InChIInChI=1S/C13H12Cl2N2OS2/c1-2-10(11-12(18)17-13(19)20-11)16-6-7-3-4-8(14)9(15)5-7/h3-5,18H,2,6H2,1H3,(H,17,19)/b16-10+
InChIKeyIGZBPYVLLIHMRW-MHWRWJLKSA-N
MW347.29 g/mol
LogP5.22
Rot. Bonds4

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

5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione (PubChem CID 171984295) has the molecular formula C13H12Cl2N2OS2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
PubChem CID171984295
Molecular FormulaC13H12Cl2N2OS2
Molecular Weight347.29 g/mol
Exact Mass345.98
IUPAC Name5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESCC/C(=N\Cc1ccc(Cl)c(Cl)c1)c1sc(=S)[nH]c1O
InChIInChI=1S/C13H12Cl2N2OS2/c1-2-10(11-12(18)17-13(19)20-11)16-6-7-3-4-8(14)9(15)5-7/h3-5,18H,2,6H2,1H3,(H,17,19)/b16-10+
InChIKeyIGZBPYVLLIHMRW-MHWRWJLKSA-N
XLogP5.22
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.29
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione (CID 171984295) is 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione is CC/C(=N\Cc1ccc(Cl)c(Cl)c1)c1sc(=S)[nH]c1O.
What is the InChIKey of 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The InChIKey is IGZBPYVLLIHMRW-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS2/c1-2-10(11-12(18)17-13(19)20-11)16-6-7-3-4-8(14)9(15)5-7/h3-5,18H,2,6H2,1H3,(H,17,19)/b16-10+.
What are the key properties of 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione has a molecular weight of 347.29 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(3,4-dichlorophenyl)methyl]-C-ethylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 171984295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).