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

C28H22ClN5O3S — CID 87744447

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

1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea (PubChem CID 87744447) has the molecular formula C28H22ClN5O3S and a molecular weight of 544.04 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea.

Molecular Properties

• Compound Name: 1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
• PubChem CID: 87744447
• Molecular Formula: C28H22ClN5O3S
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.11
• IUPAC Name: 1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
• SMILES: O=C(NNC(=S)NC(Cc1ccccc1Cl)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1
• InChI: InChI=1S/C28H22ClN5O3S/c29-24-8-4-1-5-18(24)14-21(16-34-26(36)22-6-2-3-7-23(22)27(34)37)31-28(38)33-32-25(35)19-9-10-20-15-30-12-11-17(20)13-19/h1-13,15,21H,14,16H2,(H,32,35)(H2,31,33,38)
• InChIKey: SSEYRLBUPWUSNT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	3.90
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-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea?

The IUPAC name of 1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea (CID 87744447) is 1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea.

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

The canonical SMILES for 1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea is O=C(NNC(=S)NC(Cc1ccccc1Cl)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1.

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

The InChIKey is SSEYRLBUPWUSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3S/c29-24-8-4-1-5-18(24)14-21(16-34-26(36)22-6-2-3-7-23(22)27(34)37)31-28(38)33-32-25(35)19-9-10-20-15-30-12-11-17(20)13-19/h1-13,15,21H,14,16H2,(H,32,35)(H2,31,33,38).

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

1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea has a molecular weight of 544.04 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea is sourced from PubChem (CID 87744447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).