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

C28H23N5O3S — CID 173150134

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

1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea (PubChem CID 173150134) has the molecular formula C28H23N5O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea.

Molecular Properties

• Compound Name: 1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea
• PubChem CID: 173150134
• Molecular Formula: C28H23N5O3S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.15
• IUPAC Name: 1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea
• SMILES: O=C(NNC(=S)N[C@H](Cc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1nccc2ccccc12
• InChI: InChI=1S/C28H23N5O3S/c34-25(24-21-11-5-4-10-19(21)14-15-29-24)31-32-28(37)30-20(16-18-8-2-1-3-9-18)17-33-26(35)22-12-6-7-13-23(22)27(33)36/h1-15,20H,16-17H2,(H,31,34)(H2,30,32,37)/t20-/m1/s1
• InChIKey: NRBMRWVFEDWZHN-HXUWFJFHSA-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-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea?

The IUPAC name of 1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea (CID 173150134) is 1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea.

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

The canonical SMILES for 1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea is O=C(NNC(=S)N[C@H](Cc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1nccc2ccccc12.

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

The InChIKey is NRBMRWVFEDWZHN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H23N5O3S/c34-25(24-21-11-5-4-10-19(21)14-15-29-24)31-32-28(37)30-20(16-18-8-2-1-3-9-18)17-33-26(35)22-12-6-7-13-23(22)27(33)36/h1-15,20H,16-17H2,(H,31,34)(H2,30,32,37)/t20-/m1/s1.

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

1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-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-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea is sourced from PubChem (CID 173150134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).