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

C18H18N6O5S — CID 19162214

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

[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea (PubChem CID 19162214) has the molecular formula C18H18N6O5S and a molecular weight of 430.45 g/mol. Its IUPAC name is [(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea.

Molecular Properties

• Compound Name: [(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
• PubChem CID: 19162214
• Molecular Formula: C18H18N6O5S
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.11
• IUPAC Name: [(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
• SMILES: Cc1c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)oc2c1/C(=N/NC(N)=S)CCC2
• InChI: InChI=1S/C18H18N6O5S/c1-9-14-12(20-23-18(19)30)3-2-4-13(14)29-15(9)17(26)22-21-16(25)10-5-7-11(8-6-10)24(27)28/h5-8H,2-4H2,1H3,(H,21,25)(H,22,26)(H3,19,23,30)/b20-12+
• InChIKey: KSOXJCBABRJPKR-UDWIEESQSA-N
• XLogP: 1.44
• TPSA: 164.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of [(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea (CID 19162214) is [(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea.

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

The canonical SMILES for [(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea is Cc1c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)oc2c1/C(=N/NC(N)=S)CCC2.

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

The InChIKey is KSOXJCBABRJPKR-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18N6O5S/c1-9-14-12(20-23-18(19)30)3-2-4-13(14)29-15(9)17(26)22-21-16(25)10-5-7-11(8-6-10)24(27)28/h5-8H,2-4H2,1H3,(H,21,25)(H,22,26)(H3,19,23,30)/b20-12+.

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

[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea has a molecular weight of 430.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea is sourced from PubChem (CID 19162214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).