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

C12H10Cl2N2OS2 — CID 4150115

IUPAC5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESC/C(=N\Cc1ccc(Cl)cc1Cl)c1sc(=S)[nH]c1O
InChIInChI=1S/C12H10Cl2N2OS2/c1-6(10-11(17)16-12(18)19-10)15-5-7-2-3-8(13)4-9(7)14/h2-4,17H,5H2,1H3,(H,16,18)/b15-6+
InChIKeyAUYLIQSWHLOPSY-GIDUJCDVSA-N
MW333.27 g/mol
LogP4.83
Rot. Bonds3

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

5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione (PubChem CID 4150115) has the molecular formula C12H10Cl2N2OS2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
PubChem CID4150115
Molecular FormulaC12H10Cl2N2OS2
Molecular Weight333.27 g/mol
Exact Mass331.96
IUPAC Name5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESC/C(=N\Cc1ccc(Cl)cc1Cl)c1sc(=S)[nH]c1O
InChIInChI=1S/C12H10Cl2N2OS2/c1-6(10-11(17)16-12(18)19-10)15-5-7-2-3-8(13)4-9(7)14/h2-4,17H,5H2,1H3,(H,16,18)/b15-6+
InChIKeyAUYLIQSWHLOPSY-GIDUJCDVSA-N
XLogP4.83
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.83
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-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione (CID 4150115) is 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione is C/C(=N\Cc1ccc(Cl)cc1Cl)c1sc(=S)[nH]c1O.
What is the InChIKey of 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The InChIKey is AUYLIQSWHLOPSY-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS2/c1-6(10-11(17)16-12(18)19-10)15-5-7-2-3-8(13)4-9(7)14/h2-4,17H,5H2,1H3,(H,16,18)/b15-6+.
What are the key properties of 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione has a molecular weight of 333.27 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(2,4-dichlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 4150115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).