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

C29H29N7S2 — CID 100786421

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786421) has the molecular formula C29H29N7S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
• PubChem CID: 100786421
• Molecular Formula: C29H29N7S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.19
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
• SMILES: S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1
• InChI: InChI=1S/C29H29N7S2/c37-27(32-20-29(13-6-7-14-29)23-11-2-1-3-12-23)35-26-33-24(36-18-21-9-4-5-10-22(21)19-36)17-25(34-26)38-28-30-15-8-16-31-28/h1-5,8-12,15-17H,6-7,13-14,18-20H2,(H2,32,33,34,35,37)
• InChIKey: AUPUXKBKQONGRI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 78.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1-phenylcyclopentyl)methyl]thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786421) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

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

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1.

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

The InChIKey is AUPUXKBKQONGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7S2/c37-27(32-20-29(13-6-7-14-29)23-11-2-1-3-12-23)35-26-33-24(36-18-21-9-4-5-10-22(21)19-36)17-25(34-26)38-28-30-15-8-16-31-28/h1-5,8-12,15-17H,6-7,13-14,18-20H2,(H2,32,33,34,35,37).

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 539.73 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).