1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

C29H29N7OS2 — CID 100789405

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789405) has the molecular formula C29H29N7OS2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
• PubChem CID: 100789405
• Molecular Formula: C29H29N7OS2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.19
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
• SMILES: S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1
• InChI: InChI=1S/C29H29N7OS2/c38-27(32-20-29(11-15-37-16-12-29)23-9-2-1-3-10-23)35-26-33-24(36-18-21-7-4-5-8-22(21)19-36)17-25(34-26)39-28-30-13-6-14-31-28/h1-10,13-14,17H,11-12,15-16,18-20H2,(H2,32,33,34,35,38)
• InChIKey: BJGHRHQNQMGCMT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 88.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789405) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?

The InChIKey is BJGHRHQNQMGCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7OS2/c38-27(32-20-29(11-15-37-16-12-29)23-9-2-1-3-10-23)35-26-33-24(36-18-21-7-4-5-8-22(21)19-36)17-25(34-26)39-28-30-13-6-14-31-28/h1-10,13-14,17H,11-12,15-16,18-20H2,(H2,32,33,34,35,38).

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?

1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 555.73 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).