4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole

C33H32Cl5N3OS3 — CID 158125027

IUPAC4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole
SMILESCC(=O)C(C)Cl.Cc1nc(-c2ccc(Cl)cc2)sc1C.Cc1sc(-c2ccc(Cl)cc2)nc1CCl.NC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NS.C11H10ClNS.C7H6ClNS.C4H7ClO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8;1-7-8(2)14-11(13-7)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10;1-3(5)4(2)6/h2-5H,6H2,1H3;3-6H,1-2H3;1-4H,(H2,9,10);3H,1-2H3
InChIKeyFSBIIYYAQXKSBT-UHFFFAOYSA-N
MW760.11 g/mol
LogP11.77
Rot. Bonds5

About 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole

4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole (PubChem CID 158125027) has the molecular formula C33H32Cl5N3OS3 and a molecular weight of 760.11 g/mol. Its IUPAC name is 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole
PubChem CID158125027
Molecular FormulaC33H32Cl5N3OS3
Molecular Weight760.11 g/mol
Exact Mass757.02
IUPAC Name4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole
SMILESCC(=O)C(C)Cl.Cc1nc(-c2ccc(Cl)cc2)sc1C.Cc1sc(-c2ccc(Cl)cc2)nc1CCl.NC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NS.C11H10ClNS.C7H6ClNS.C4H7ClO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8;1-7-8(2)14-11(13-7)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10;1-3(5)4(2)6/h2-5H,6H2,1H3;3-6H,1-2H3;1-4H,(H2,9,10);3H,1-2H3
InChIKeyFSBIIYYAQXKSBT-UHFFFAOYSA-N
XLogP11.77
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.11
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole (CID 158125027) is 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole is CC(=O)C(C)Cl.Cc1nc(-c2ccc(Cl)cc2)sc1C.Cc1sc(-c2ccc(Cl)cc2)nc1CCl.NC(=S)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole?
The InChIKey is FSBIIYYAQXKSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NS.C11H10ClNS.C7H6ClNS.C4H7ClO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8;1-7-8(2)14-11(13-7)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10;1-3(5)4(2)6/h2-5H,6H2,1H3;3-6H,1-2H3;1-4H,(H2,9,10);3H,1-2H3.
What are the key properties of 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole?
4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole has a molecular weight of 760.11 g/mol, XLogP of 11.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenecarbothioamide;3-chlorobutan-2-one;4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-1,3-thiazole;2-(4-chlorophenyl)-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 158125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).