1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea

C24H21Cl2N5O3S — CID 19162556

About 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea

1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea (PubChem CID 19162556) has the molecular formula C24H21Cl2N5O3S and a molecular weight of 530.44 g/mol. Its IUPAC name is 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea
• PubChem CID: 19162556
• Molecular Formula: C24H21Cl2N5O3S
• Molecular Weight: 530.44 g/mol
• Exact Mass: 529.07
• IUPAC Name: 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea
• SMILES: Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)oc2c1/C(=N/NC(=S)Nc1ccccc1)CCC2
• InChI: InChI=1S/C24H21Cl2N5O3S/c1-13-20-18(28-31-24(35)27-15-6-3-2-4-7-15)8-5-9-19(20)34-21(13)23(33)30-29-22(32)16-11-10-14(25)12-17(16)26/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,29,32)(H,30,33)(H2,27,31,35)/b28-18+
• InChIKey: UUWZQZSUOYRLTR-MTDXEUNCSA-N
• XLogP: 5.00
• TPSA: 107.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea?

The IUPAC name of 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea (CID 19162556) is 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea.

What is the SMILES notation for 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea?

The canonical SMILES for 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea is Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)oc2c1/C(=N/NC(=S)Nc1ccccc1)CCC2.

What is the InChIKey of 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea?

The InChIKey is UUWZQZSUOYRLTR-MTDXEUNCSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3S/c1-13-20-18(28-31-24(35)27-15-6-3-2-4-7-15)8-5-9-19(20)34-21(13)23(33)30-29-22(32)16-11-10-14(25)12-17(16)26/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,29,32)(H,30,33)(H2,27,31,35)/b28-18+.

What are the key properties of 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea?

1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea has a molecular weight of 530.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 19162556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).