1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea

C18H19ClN4O2S2 — CID 56687979

About 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea

1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea (PubChem CID 56687979) has the molecular formula C18H19ClN4O2S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea
• PubChem CID: 56687979
• Molecular Formula: C18H19ClN4O2S2
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.06
• IUPAC Name: 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea
• SMILES: CC1(C)SC(=S)N(Nc2ccccc2)C1N(O)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C18H19ClN4O2S2/c1-18(2)15(22(17(26)27-18)21-13-8-4-3-5-9-13)23(25)16(24)20-14-10-6-7-12(19)11-14/h3-11,15,21,25H,1-2H3,(H,20,24)
• InChIKey: TXZPEKMSSQKGPC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea?

The IUPAC name of 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea (CID 56687979) is 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea.

What is the SMILES notation for 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea?

The canonical SMILES for 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea is CC1(C)SC(=S)N(Nc2ccccc2)C1N(O)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea?

The InChIKey is TXZPEKMSSQKGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S2/c1-18(2)15(22(17(26)27-18)21-13-8-4-3-5-9-13)23(25)16(24)20-14-10-6-7-12(19)11-14/h3-11,15,21,25H,1-2H3,(H,20,24).

What are the key properties of 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea?

1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea has a molecular weight of 422.96 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-3-(3-chlorophenyl)-1-hydroxyurea is sourced from PubChem (CID 56687979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).