1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea

C28H23N5O3S — CID 87744914

About 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea

1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea (PubChem CID 87744914) has the molecular formula C28H23N5O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea.

Molecular Properties

• Compound Name: 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
• PubChem CID: 87744914
• Molecular Formula: C28H23N5O3S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.15
• IUPAC Name: 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
• SMILES: O=C(NNC(=S)NC(Cc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1
• InChI: InChI=1S/C28H23N5O3S/c34-25(20-10-11-21-16-29-13-12-19(21)15-20)31-32-28(37)30-22(14-18-6-2-1-3-7-18)17-33-26(35)23-8-4-5-9-24(23)27(33)36/h1-13,15-16,22H,14,17H2,(H,31,34)(H2,30,32,37)
• InChIKey: NOAGJPKXJLQSOR-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?

The IUPAC name of 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea (CID 87744914) is 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea.

What is the SMILES notation for 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?

The canonical SMILES for 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea is O=C(NNC(=S)NC(Cc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1.

What is the InChIKey of 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?

The InChIKey is NOAGJPKXJLQSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3S/c34-25(20-10-11-21-16-29-13-12-19(21)15-20)31-32-28(37)30-22(14-18-6-2-1-3-7-18)17-33-26(35)23-8-4-5-9-24(23)27(33)36/h1-13,15-16,22H,14,17H2,(H,31,34)(H2,30,32,37).

What are the key properties of 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?

1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea has a molecular weight of 509.59 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea is sourced from PubChem (CID 87744914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).