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

C28H23N5O3S — CID 87744914

IUPAC1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
SMILESO=C(NNC(=S)NC(Cc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1
InChIInChI=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)
InChIKeyNOAGJPKXJLQSOR-UHFFFAOYSA-N
MW509.59 g/mol
LogP3.25
Rot. Bonds6

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 Name1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
PubChem CID87744914
Molecular FormulaC28H23N5O3S
Molecular Weight509.59 g/mol
Exact Mass509.15
IUPAC Name1-[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-6-carbonylamino)thiourea
SMILESO=C(NNC(=S)NC(Cc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1ccc2cnccc2c1
InChIInChI=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)
InChIKeyNOAGJPKXJLQSOR-UHFFFAOYSA-N
XLogP3.25
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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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).